├── 001-CA2 ├── experimental_dG.txt ├── score_SQM2.20.txt ├── scores │ ├── GOLD_on_SQM_geo-asp.txt │ ├── GOLD_on_SQM_geo-chemscore.txt │ ├── GOLD_on_SQM_geo-goldscore.txt │ ├── GOLD_on_SQM_geo-plp.txt │ ├── Xscore_on_SQM_geo-HMScore.txt │ ├── Xscore_on_SQM_geo-HPScore.txt │ ├── Xscore_on_SQM_geo-HSScore.txt │ ├── Xscore_on_SQM_geo-average.txt │ ├── ad4Zn_on_SQM_geo.txt │ ├── glideSP-inplace_on_SQM_geo.txt │ ├── glideSP-refine_on_SQM_geo.txt │ ├── glideXP-inplace_on_SQM_geo.txt │ ├── glideXP-refine_on_SQM_geo.txt │ ├── nnscore2_on_SQM_geo.txt │ ├── pafnucy_on_SQM_geo.txt │ ├── plants_on_SQM_geo2-chemplp.txt │ ├── plants_on_SQM_geo2-plp.txt │ ├── rf-score-vs_on_SQM_geo.txt │ ├── smina-Dk_min200_on_SQM_geo.txt │ ├── vina1.2_on_SQM_geo.txt │ ├── vinaRF_on_SQM_geo.txt │ ├── vina_on_SQM_geo.txt │ └── vinardo_on_SQM_geo.txt ├── structures_crystal │ ├── 5NXG.sdf │ ├── 5NXI.sdf │ ├── 5NXO.sdf │ ├── 5NXP.sdf │ ├── 5NXV.sdf │ ├── 5NXW.sdf │ ├── 5NY1.sdf │ ├── 5NY3.sdf │ ├── 5NY6.sdf │ ├── 5NYA.sdf │ └── protein_crystal_geo.pdb ├── structures_pl-rex │ ├── 5NXG │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 5NXI │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 5NXO │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 5NXP │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 5NXV │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 5NXW │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 5NY1 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 5NY3 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 5NY6 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ └── 5NYA │ │ ├── AMBER │ │ ├── complex_flex_opt.pdb │ │ ├── complex_lig_opt.pdb │ │ ├── ligand_flex_opt.sdf │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb └── structures_small_model │ ├── 5NXG │ ├── ligand.sdf │ └── receptor.pdb │ ├── 5NXI │ ├── ligand.sdf │ └── receptor.pdb │ ├── 5NXO │ ├── ligand.sdf │ └── receptor.pdb │ ├── 5NXP │ ├── ligand.sdf │ └── receptor.pdb │ ├── 5NXV │ ├── ligand.sdf │ └── receptor.pdb │ ├── 5NXW │ ├── ligand.sdf │ └── receptor.pdb │ ├── 5NY1 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 5NY3 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 5NY6 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 5NYA │ ├── ligand.sdf │ └── receptor.pdb │ ├── Eint_wB97X-D3BJ.txt │ ├── score_DFT.txt │ └── score_SQM2.20.txt ├── 002-HIV-PR ├── experimental_dG.txt ├── score_SQM2.20.txt ├── scores │ ├── GOLD_on_SQM_geo-asp.txt │ ├── GOLD_on_SQM_geo-chemscore.txt │ ├── GOLD_on_SQM_geo-goldscore.txt │ ├── GOLD_on_SQM_geo-plp.txt │ ├── Xscore_on_SQM_geo-HMScore.txt │ ├── Xscore_on_SQM_geo-HPScore.txt │ ├── Xscore_on_SQM_geo-HSScore.txt │ ├── Xscore_on_SQM_geo-average.txt │ ├── ad4Zn_on_SQM_geo.txt │ ├── glideSP-inplace_on_SQM_geo.txt │ ├── glideSP-refine_on_SQM_geo.txt │ ├── glideXP-inplace_on_SQM_geo.txt │ ├── glideXP-refine_on_SQM_geo.txt │ ├── nnscore2_on_SQM_geo.txt │ ├── pafnucy_on_SQM_geo.txt │ ├── plants_on_SQM_geo2-chemplp.txt │ ├── plants_on_SQM_geo2-plp.txt │ ├── rf-score-vs_on_SQM_geo.txt │ ├── smina-Dk_min200_on_SQM_geo.txt │ ├── vina1.2_on_SQM_geo.txt │ ├── vinaRF_on_SQM_geo.txt │ ├── vina_on_SQM_geo.txt │ └── vinardo_on_SQM_geo.txt ├── structures_crystal │ ├── 1HSG.sdf │ ├── 1HXW.sdf │ ├── 1IZH.sdf │ ├── 1T3R.sdf │ ├── 2Q54.sdf │ ├── 2Q55.sdf │ ├── 2Q5K.sdf │ ├── 3EKX.sdf │ ├── 3EL1.sdf │ ├── 3NU3.sdf │ ├── 3OXC.sdf │ ├── 5HVP.sdf │ ├── model13a.sdf │ ├── model13c.sdf │ ├── model13d.sdf │ ├── model16a.sdf │ ├── model16e.sdf │ ├── model16f.sdf │ ├── model22a.sdf │ ├── model22d.sdf │ ├── model23a.sdf │ ├── model25d.sdf │ └── protein_crystal_geo.pdb ├── structures_pl-rex │ ├── 1HSG │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 1HXW │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 1IZH │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 1T3R │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 2Q54 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 2Q55 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 2Q5K │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3EKX │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3EL1 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3NU3 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3OXC │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 5HVP │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── model13a │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── model13c │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── model13d │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── model16a │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── model16e │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── model16f │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── model22a │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── model22d │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── model23a │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ └── model25d │ │ ├── AMBER │ │ ├── complex_flex_opt.pdb │ │ ├── complex_lig_opt.pdb │ │ ├── ligand_flex_opt.sdf │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb └── structures_small_model │ ├── 1HSG │ ├── ligand.sdf │ └── receptor.pdb │ ├── 1HXW │ ├── ligand.sdf │ └── receptor.pdb │ ├── 1IZH │ ├── ligand.sdf │ └── receptor.pdb │ ├── 1T3R │ ├── ligand.sdf │ └── receptor.pdb │ ├── 2Q54 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 2Q55 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 2Q5K │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3EKX │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3EL1 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3NU3 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3OXC │ ├── ligand.sdf │ └── receptor.pdb │ ├── 5HVP │ ├── ligand.sdf │ └── receptor.pdb │ ├── Eint_wB97X-D3BJ.txt │ ├── model13a │ ├── ligand.sdf │ └── receptor.pdb │ ├── model13c │ ├── ligand.sdf │ └── receptor.pdb │ ├── model13d │ ├── ligand.sdf │ └── receptor.pdb │ ├── model16a │ ├── ligand.sdf │ └── receptor.pdb │ ├── model16e │ ├── ligand.sdf │ └── receptor.pdb │ ├── model16f │ ├── ligand.sdf │ └── receptor.pdb │ ├── model22a │ ├── ligand.sdf │ └── receptor.pdb │ ├── model22d │ ├── ligand.sdf │ └── receptor.pdb │ ├── model23a │ ├── ligand.sdf │ └── receptor.pdb │ ├── model25d │ ├── ligand.sdf │ └── receptor.pdb │ ├── score_DFT.txt │ └── score_SQM2.20.txt ├── 003-CK2 ├── experimental_dG.txt ├── score_SQM2.20.txt ├── scores │ ├── GOLD_on_SQM_geo-asp.txt │ ├── GOLD_on_SQM_geo-chemscore.txt │ ├── GOLD_on_SQM_geo-goldscore.txt │ ├── GOLD_on_SQM_geo-plp.txt │ ├── Xscore_on_SQM_geo-HMScore.txt │ ├── Xscore_on_SQM_geo-HPScore.txt │ ├── Xscore_on_SQM_geo-HSScore.txt │ ├── Xscore_on_SQM_geo-average.txt │ ├── ad4Zn_on_SQM_geo.txt │ ├── glideSP-inplace_on_SQM_geo.txt │ ├── glideSP-refine_on_SQM_geo.txt │ ├── glideXP-inplace_on_SQM_geo.txt │ ├── glideXP-refine_on_SQM_geo.txt │ ├── nnscore2_on_SQM_geo.txt │ ├── pafnucy_on_SQM_geo.txt │ ├── plants_on_SQM_geo2-chemplp.txt │ ├── plants_on_SQM_geo2-plp.txt │ ├── rf-score-vs_on_SQM_geo.txt │ ├── smina-Dk_min200_on_SQM_geo.txt │ ├── vina1.2_on_SQM_geo.txt │ ├── vinaRF_on_SQM_geo.txt │ ├── vina_on_SQM_geo.txt │ └── vinardo_on_SQM_geo.txt ├── structures_crystal │ ├── 1F0Q.sdf │ ├── 1J91.sdf │ ├── 1M2P.sdf │ ├── 1M2Q.sdf │ ├── 1M2R.sdf │ ├── 1ZOE.sdf │ ├── 1ZOG.sdf │ ├── 1ZOH.sdf │ ├── 2OXD.sdf │ ├── 2OXX.sdf │ ├── 2OXY.sdf │ ├── 3KXG.sdf │ ├── 3KXH.sdf │ ├── 3KXM.sdf │ ├── 3KXN.sdf │ ├── 3PVG.sdf │ └── protein_crystal_geo.pdb ├── structures_pl-rex │ ├── 1F0Q │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 1J91 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 1M2P │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 1M2Q │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 1M2R │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 1ZOE │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 1ZOG │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 1ZOH │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 2OXD │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 2OXX │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 2OXY │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3KXG │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3KXH │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3KXM │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3KXN │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ └── 3PVG │ │ ├── AMBER │ │ ├── complex_flex_opt.pdb │ │ ├── complex_lig_opt.pdb │ │ ├── ligand_flex_opt.sdf │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb └── structures_small_model │ ├── 1F0Q │ ├── ligand.sdf │ └── receptor.pdb │ ├── 1J91 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 1M2P │ ├── ligand.sdf │ └── receptor.pdb │ ├── 1M2Q │ ├── ligand.sdf │ └── receptor.pdb │ ├── 1M2R │ ├── ligand.sdf │ └── receptor.pdb │ ├── 1ZOE │ ├── ligand.sdf │ └── receptor.pdb │ ├── 1ZOG │ ├── ligand.sdf │ └── receptor.pdb │ ├── 1ZOH │ ├── ligand.sdf │ └── receptor.pdb │ ├── 2OXD │ ├── ligand.sdf │ └── receptor.pdb │ ├── 2OXX │ ├── ligand.sdf │ └── receptor.pdb │ ├── 2OXY │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3KXG │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3KXH │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3KXM │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3KXN │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3PVG │ ├── ligand.sdf │ └── receptor.pdb │ ├── Eint_wB97X-D3BJ.txt │ ├── score_DFT.txt │ └── score_SQM2.20.txt ├── 004-AR ├── experimental_dG.txt ├── score_SQM2.20.txt ├── scores │ ├── GOLD_on_SQM_geo-asp.txt │ ├── GOLD_on_SQM_geo-chemscore.txt │ ├── GOLD_on_SQM_geo-goldscore.txt │ ├── GOLD_on_SQM_geo-plp.txt │ ├── Xscore_on_SQM_geo-HMScore.txt │ ├── Xscore_on_SQM_geo-HPScore.txt │ ├── Xscore_on_SQM_geo-HSScore.txt │ ├── Xscore_on_SQM_geo-average.txt │ ├── ad4Zn_on_SQM_geo.txt │ ├── glideSP-inplace_on_SQM_geo.txt │ ├── glideSP-refine_on_SQM_geo.txt │ ├── glideXP-inplace_on_SQM_geo.txt │ ├── glideXP-refine_on_SQM_geo.txt │ ├── nnscore2_on_SQM_geo.txt │ ├── pafnucy_on_SQM_geo.txt │ ├── plants_on_SQM_geo2-chemplp.txt │ ├── plants_on_SQM_geo2-plp.txt │ ├── rf-score-vs_on_SQM_geo.txt │ ├── smina-Dk_min200_on_SQM_geo.txt │ ├── vina1.2_on_SQM_geo.txt │ ├── vinaRF_on_SQM_geo.txt │ ├── vina_on_SQM_geo.txt │ └── vinardo_on_SQM_geo.txt ├── structures_crystal │ ├── 1US0.sdf │ ├── 2IKG.sdf │ ├── 2IKH.sdf │ ├── 2IKI.sdf │ ├── 2IKJ.sdf │ ├── 4LAU.sdf │ ├── 4LAZ.sdf │ ├── 4LB3.sdf │ ├── 4LB4.sdf │ ├── 4LBR.sdf │ ├── 4LBS.sdf │ ├── 4QXI.sdf │ ├── 4XZH.sdf │ ├── 4XZI.sdf │ └── protein_crystal_geo.pdb ├── structures_pl-rex │ ├── 1US0 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 2IKG │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 2IKH │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 2IKI │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 2IKJ │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 4LAU │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 4LAZ │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 4LB3 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 4LB4 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 4LBR │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 4LBS │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 4QXI │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 4XZH │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ └── 4XZI │ │ ├── AMBER │ │ ├── complex_flex_opt.pdb │ │ ├── complex_lig_opt.pdb │ │ ├── ligand_flex_opt.sdf │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb └── structures_small_model │ ├── 1US0 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 2IKG │ ├── ligand.sdf │ └── receptor.pdb │ ├── 2IKH │ ├── ligand.sdf │ └── receptor.pdb │ ├── 2IKI │ ├── ligand.sdf │ └── receptor.pdb │ ├── 2IKJ │ ├── ligand.sdf │ └── receptor.pdb │ ├── 4LAU │ ├── ligand.sdf │ └── receptor.pdb │ ├── 4LAZ │ ├── ligand.sdf │ └── receptor.pdb │ ├── 4LB3 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 4LB4 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 4LBR │ ├── ligand.sdf │ └── receptor.pdb │ ├── 4LBS │ ├── ligand.sdf │ └── receptor.pdb │ ├── 4QXI │ ├── ligand.sdf │ └── receptor.pdb │ ├── 4XZH │ ├── ligand.sdf │ └── receptor.pdb │ ├── 4XZI │ ├── ligand.sdf │ └── receptor.pdb │ ├── Eint_wB97X-D3BJ.txt │ └── score_SQM2.20.txt ├── 005-Cath-D ├── experimental_dG.txt ├── score_SQM2.20.txt ├── scores │ ├── GOLD_on_SQM_geo-asp.txt │ ├── GOLD_on_SQM_geo-chemscore.txt │ ├── GOLD_on_SQM_geo-goldscore.txt │ ├── GOLD_on_SQM_geo-plp.txt │ ├── Xscore_on_SQM_geo-HMScore.txt │ ├── Xscore_on_SQM_geo-HPScore.txt │ ├── Xscore_on_SQM_geo-HSScore.txt │ ├── Xscore_on_SQM_geo-average.txt │ ├── ad4Zn_on_SQM_geo.txt │ ├── glideSP-inplace_on_SQM_geo.txt │ ├── glideSP-refine_on_SQM_geo.txt │ ├── glideXP-inplace_on_SQM_geo.txt │ ├── glideXP-refine_on_SQM_geo.txt │ ├── nnscore2_on_SQM_geo.txt │ ├── pafnucy_on_SQM_geo.txt │ ├── plants_on_SQM_geo2-chemplp.txt │ ├── plants_on_SQM_geo2-plp.txt │ ├── rf-score-vs_on_SQM_geo.txt │ ├── smina-Dk_min200_on_SQM_geo.txt │ ├── vina1.2_on_SQM_geo.txt │ ├── vinaRF_on_SQM_geo.txt │ ├── vina_on_SQM_geo.txt │ └── vinardo_on_SQM_geo.txt ├── structures_crystal │ ├── 6QBG.sdf │ ├── 6QBH.sdf │ ├── 6QCB.sdf │ ├── model08.sdf │ ├── model22.sdf │ ├── model24.sdf │ ├── model25.sdf │ ├── model31.sdf │ ├── model35.sdf │ ├── model36.sdf │ └── protein_crystal_geo.pdb ├── structures_pl-rex │ ├── 6QBG │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 6QBH │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 6QCB │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── model08 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── model22 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── model24 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── model25 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── model31 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── model35 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ └── model36 │ │ ├── AMBER │ │ ├── complex_flex_opt.pdb │ │ ├── complex_lig_opt.pdb │ │ ├── ligand_flex_opt.sdf │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb └── structures_small_model │ ├── 6QBG │ ├── ligand.sdf │ └── receptor.pdb │ ├── 6QBH │ ├── ligand.sdf │ └── receptor.pdb │ ├── 6QCB │ ├── ligand.sdf │ └── receptor.pdb │ ├── Eint_wB97X-D3BJ.txt │ ├── model08 │ ├── ligand.sdf │ └── receptor.pdb │ ├── model22 │ ├── ligand.sdf │ └── receptor.pdb │ ├── model24 │ ├── ligand.sdf │ └── receptor.pdb │ ├── model25 │ ├── ligand.sdf │ └── receptor.pdb │ ├── model31 │ ├── ligand.sdf │ └── receptor.pdb │ ├── model35 │ ├── ligand.sdf │ └── receptor.pdb │ ├── model36 │ ├── ligand.sdf │ └── receptor.pdb │ ├── score_DFT.txt │ └── score_SQM2.20.txt ├── 006-BACE1 ├── experimental_dG.txt ├── score_SQM2.20.txt ├── scores │ ├── GOLD_on_SQM_geo-asp.txt │ ├── GOLD_on_SQM_geo-chemscore.txt │ ├── GOLD_on_SQM_geo-goldscore.txt │ ├── GOLD_on_SQM_geo-plp.txt │ ├── Xscore_on_SQM_geo-HMScore.txt │ ├── Xscore_on_SQM_geo-HPScore.txt │ ├── Xscore_on_SQM_geo-HSScore.txt │ ├── Xscore_on_SQM_geo-average.txt │ ├── ad4Zn_on_SQM_geo.txt │ ├── glideSP-inplace_on_SQM_geo.txt │ ├── glideSP-refine_on_SQM_geo.txt │ ├── glideXP-inplace_on_SQM_geo.txt │ ├── glideXP-refine_on_SQM_geo.txt │ ├── nnscore2_on_SQM_geo.txt │ ├── pafnucy_on_SQM_geo.txt │ ├── plants_on_SQM_geo2-chemplp.txt │ ├── plants_on_SQM_geo2-plp.txt │ ├── rf-score-vs_on_SQM_geo.txt │ ├── smina-Dk_min200_on_SQM_geo.txt │ ├── vina1.2_on_SQM_geo.txt │ ├── vinaRF_on_SQM_geo.txt │ ├── vina_on_SQM_geo.txt │ └── vinardo_on_SQM_geo.txt ├── structures_crystal │ ├── 5QCO.sdf │ ├── 5QCP.sdf │ ├── 5QCR.sdf │ ├── 5QCT.sdf │ ├── 5QCU.sdf │ ├── 5QCV.sdf │ ├── 5QCX.sdf │ ├── 5QCY.sdf │ ├── 5QCZ.sdf │ ├── 5QD0.sdf │ ├── 5QD1.sdf │ ├── 5QD2.sdf │ ├── 5QD3.sdf │ ├── 5QD5.sdf │ ├── 5QD9.sdf │ ├── 5QDA.sdf │ └── protein_crystal_geo.pdb ├── structures_pl-rex │ ├── 5QCO │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 5QCP │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 5QCR │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 5QCT │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 5QCU │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 5QCV │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 5QCX │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 5QCY │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 5QCZ │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 5QD0 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 5QD1 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 5QD2 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 5QD3 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 5QD5 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 5QD9 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ └── 5QDA │ │ ├── AMBER │ │ ├── complex_flex_opt.pdb │ │ ├── complex_lig_opt.pdb │ │ ├── ligand_flex_opt.sdf │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb └── structures_small_model │ ├── 5QCO │ ├── ligand.sdf │ └── receptor.pdb │ ├── 5QCP │ ├── ligand.sdf │ └── receptor.pdb │ ├── 5QCR │ ├── ligand.sdf │ └── receptor.pdb │ ├── 5QCT │ ├── ligand.sdf │ └── receptor.pdb │ ├── 5QCU │ ├── ligand.sdf │ └── receptor.pdb │ ├── 5QCV │ ├── ligand.sdf │ └── receptor.pdb │ ├── 5QCX │ ├── ligand.sdf │ └── receptor.pdb │ ├── 5QCY │ ├── ligand.sdf │ └── receptor.pdb │ ├── 5QCZ │ ├── ligand.sdf │ └── receptor.pdb │ ├── 5QD0 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 5QD1 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 5QD2 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 5QD3 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 5QD5 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 5QD9 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 5QDA │ ├── ligand.sdf │ └── receptor.pdb │ ├── Eint_wB97X-D3BJ.txt │ ├── score_DFT.txt │ └── score_SQM2.20.txt ├── 007-JAK1 ├── experimental_dG.txt ├── score_SQM2.20.txt ├── scores │ ├── GOLD_on_SQM_geo-asp.txt │ ├── GOLD_on_SQM_geo-chemscore.txt │ ├── GOLD_on_SQM_geo-goldscore.txt │ ├── GOLD_on_SQM_geo-plp.txt │ ├── Xscore_on_SQM_geo-HMScore.txt │ ├── Xscore_on_SQM_geo-HPScore.txt │ ├── Xscore_on_SQM_geo-HSScore.txt │ ├── Xscore_on_SQM_geo-average.txt │ ├── ad4Zn_on_SQM_geo.txt │ ├── glideSP-inplace_on_SQM_geo.txt │ ├── glideSP-refine_on_SQM_geo.txt │ ├── glideXP-inplace_on_SQM_geo.txt │ ├── glideXP-refine_on_SQM_geo.txt │ ├── nnscore2_on_SQM_geo.txt │ ├── pafnucy_on_SQM_geo.txt │ ├── plants_on_SQM_geo2-chemplp.txt │ ├── plants_on_SQM_geo2-plp.txt │ ├── rf-score-vs_on_SQM_geo.txt │ ├── smina-Dk_min200_on_SQM_geo.txt │ ├── vina1.2_on_SQM_geo.txt │ ├── vinaRF_on_SQM_geo.txt │ ├── vina_on_SQM_geo.txt │ └── vinardo_on_SQM_geo.txt ├── structures_crystal │ ├── 4E4L.sdf │ ├── 4E4N.sdf │ ├── 4E5W.sdf │ ├── 4EHZ.sdf │ ├── 4EI4.sdf │ ├── 4FK6.sdf │ ├── 4I5C.sdf │ ├── 4IVB.sdf │ ├── 4IVC.sdf │ ├── 4IVD.sdf │ ├── 4K6Z.sdf │ ├── 4K77.sdf │ └── protein_crystal_geo.pdb ├── structures_pl-rex │ ├── 4E4L │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 4E4N │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 4E5W │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 4EHZ │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 4EI4 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 4FK6 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 4I5C │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 4IVB │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 4IVC │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 4IVD │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 4K6Z │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ └── 4K77 │ │ ├── AMBER │ │ ├── complex_flex_opt.pdb │ │ ├── complex_lig_opt.pdb │ │ ├── ligand_flex_opt.sdf │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb └── structures_small_model │ ├── 4E4L │ ├── ligand.sdf │ └── receptor.pdb │ ├── 4E4N │ ├── ligand.sdf │ └── receptor.pdb │ ├── 4E5W │ ├── ligand.sdf │ └── receptor.pdb │ ├── 4EHZ │ ├── ligand.sdf │ └── receptor.pdb │ ├── 4EI4 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 4FK6 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 4I5C │ ├── ligand.sdf │ └── receptor.pdb │ ├── 4IVB │ ├── ligand.sdf │ └── receptor.pdb │ ├── 4IVC │ ├── ligand.sdf │ └── receptor.pdb │ ├── 4IVD │ ├── ligand.sdf │ └── receptor.pdb │ ├── 4K6Z │ ├── ligand.sdf │ └── receptor.pdb │ ├── 4K77 │ ├── ligand.sdf │ └── receptor.pdb │ ├── Eint_wB97X-D3BJ.txt │ ├── score_DFT.txt │ └── score_SQM2.20.txt ├── 008-Trypsin ├── experimental_dG.txt ├── score_SQM2.20.txt ├── scores │ ├── GOLD_on_SQM_geo-asp.txt │ ├── GOLD_on_SQM_geo-chemscore.txt │ ├── GOLD_on_SQM_geo-goldscore.txt │ ├── GOLD_on_SQM_geo-plp.txt │ ├── Xscore_on_SQM_geo-HMScore.txt │ ├── Xscore_on_SQM_geo-HPScore.txt │ ├── Xscore_on_SQM_geo-HSScore.txt │ ├── Xscore_on_SQM_geo-average.txt │ ├── ad4Zn_on_SQM_geo.txt │ ├── glideSP-inplace_on_SQM_geo.txt │ ├── glideSP-refine_on_SQM_geo.txt │ ├── glideXP-inplace_on_SQM_geo.txt │ ├── glideXP-refine_on_SQM_geo.txt │ ├── nnscore2_on_SQM_geo.txt │ ├── pafnucy_on_SQM_geo.txt │ ├── plants_on_SQM_geo2-chemplp.txt │ ├── plants_on_SQM_geo2-plp.txt │ ├── rf-score-vs_on_SQM_geo.txt │ ├── smina-Dk_min200_on_SQM_geo.txt │ ├── vina1.2_on_SQM_geo.txt │ ├── vinaRF_on_SQM_geo.txt │ ├── vina_on_SQM_geo.txt │ └── vinardo_on_SQM_geo.txt ├── structures_crystal │ ├── 1K1I.sdf │ ├── 1K1J.sdf │ ├── 1K1L.sdf │ ├── 1K1M.sdf │ ├── 1K1N.sdf │ ├── 2ZHD.sdf │ ├── 2ZQ2.sdf │ ├── 3LJJ.sdf │ ├── 3LJO.sdf │ ├── 5MNG.sdf │ ├── 5MO2.sdf │ ├── 6SY3.sdf │ ├── 6T0M.sdf │ ├── 6T0P.sdf │ ├── 6T5W.sdf │ └── protein_crystal_geo.pdb ├── structures_pl-rex │ ├── 1K1I │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 1K1J │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 1K1L │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 1K1M │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 1K1N │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 2ZHD │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 2ZQ2 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3LJJ │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3LJO │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 5MNG │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 5MO2 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 6SY3 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 6T0M │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 6T0P │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ └── 6T5W │ │ ├── AMBER │ │ ├── complex_flex_opt.pdb │ │ ├── complex_lig_opt.pdb │ │ ├── ligand_flex_opt.sdf │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb └── structures_small_model │ ├── 1K1I │ ├── ligand.sdf │ └── receptor.pdb │ ├── 1K1J │ ├── ligand.sdf │ └── receptor.pdb │ ├── 1K1L │ ├── ligand.sdf │ └── receptor.pdb │ ├── 1K1M │ ├── ligand.sdf │ └── receptor.pdb │ ├── 1K1N │ ├── ligand.sdf │ └── receptor.pdb │ ├── 2ZHD │ ├── ligand.sdf │ └── receptor.pdb │ ├── 2ZQ2 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3LJJ │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3LJO │ ├── ligand.sdf │ └── receptor.pdb │ ├── 5MNG │ ├── ligand.sdf │ └── receptor.pdb │ ├── 5MO2 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 6SY3 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 6T0M │ ├── ligand.sdf │ └── receptor.pdb │ ├── 6T0P │ ├── ligand.sdf │ └── receptor.pdb │ ├── 6T5W │ ├── ligand.sdf │ └── receptor.pdb │ ├── Eint_wB97X-D3BJ.txt │ ├── score_DFT.txt │ └── score_SQM2.20.txt ├── 009-CDK2 ├── experimental_dG.txt ├── score_SQM2.20.txt ├── scores │ ├── GOLD_on_SQM_geo-asp.txt │ ├── GOLD_on_SQM_geo-chemscore.txt │ ├── GOLD_on_SQM_geo-goldscore.txt │ ├── GOLD_on_SQM_geo-plp.txt │ ├── Xscore_on_SQM_geo-HMScore.txt │ ├── Xscore_on_SQM_geo-HPScore.txt │ ├── Xscore_on_SQM_geo-HSScore.txt │ ├── Xscore_on_SQM_geo-average.txt │ ├── ad4Zn_on_SQM_geo.txt │ ├── glideSP-inplace_on_SQM_geo.txt │ ├── glideSP-refine_on_SQM_geo.txt │ ├── glideXP-inplace_on_SQM_geo.txt │ ├── glideXP-refine_on_SQM_geo.txt │ ├── nnscore2_on_SQM_geo.txt │ ├── pafnucy_on_SQM_geo.txt │ ├── plants_on_SQM_geo2-chemplp.txt │ ├── plants_on_SQM_geo2-plp.txt │ ├── rf-score-vs_on_SQM_geo.txt │ ├── smina-Dk_min200_on_SQM_geo.txt │ ├── vina1.2_on_SQM_geo.txt │ ├── vinaRF_on_SQM_geo.txt │ ├── vina_on_SQM_geo.txt │ └── vinardo_on_SQM_geo.txt ├── structures_crystal │ ├── 3QQK.sdf │ ├── 3QTQ.sdf │ ├── 3QTR.sdf │ ├── 3QTS.sdf │ ├── 3QTU.sdf │ ├── 3QTW.sdf │ ├── 3QTX.sdf │ ├── 3QTZ.sdf │ ├── 3QU0.sdf │ ├── 3QXP.sdf │ ├── 3R8U.sdf │ ├── 3R8V.sdf │ ├── 3R8Z.sdf │ ├── 3R9D.sdf │ ├── 3R9N.sdf │ ├── 3RAH.sdf │ ├── 3RAK.sdf │ ├── 3RAL.sdf │ ├── 3RJC.sdf │ ├── 3RK5.sdf │ ├── 3RK7.sdf │ ├── 3RK9.sdf │ ├── 3RKB.sdf │ ├── 3RMF.sdf │ ├── 3RNI.sdf │ ├── 3RPV.sdf │ ├── 3RPY.sdf │ ├── 3S00.sdf │ ├── 3S0O.sdf │ ├── 3S1H.sdf │ ├── 3SQQ.sdf │ └── protein_crystal_geo.pdb ├── structures_pl-rex │ ├── 3QQK │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3QTQ │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3QTR │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3QTS │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3QTU │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3QTW │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3QTX │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3QTZ │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3QU0 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3QXP │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3R8U │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3R8V │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3R8Z │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3R9D │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3R9N │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3RAH │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3RAK │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3RAL │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3RJC │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3RK5 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3RK7 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3RK9 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3RKB │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3RMF │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3RNI │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3RPV │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3RPY │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3S00 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3S0O │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3S1H │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ └── 3SQQ │ │ ├── AMBER │ │ ├── complex_flex_opt.pdb │ │ ├── complex_lig_opt.pdb │ │ ├── ligand_flex_opt.sdf │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb └── structures_small_model │ ├── 3QQK │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3QTQ │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3QTR │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3QTS │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3QTU │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3QTW │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3QTX │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3QTZ │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3QU0 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3QXP │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3R8U │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3R8V │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3R8Z │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3R9D │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3R9N │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3RAH │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3RAK │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3RAL │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3RJC │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3RK5 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3RK7 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3RK9 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3RKB │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3RMF │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3RNI │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3RPV │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3RPY │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3S00 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3S0O │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3S1H │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3SQQ │ ├── ligand.sdf │ └── receptor.pdb │ ├── Eint_wB97X-D3BJ.txt │ ├── score_DFT.txt │ └── score_SQM2.20.txt ├── 010-MMP12 ├── experimental_dG.txt ├── score_SQM2.20.txt ├── scores │ ├── GOLD_on_SQM_geo-asp.txt │ ├── GOLD_on_SQM_geo-chemscore.txt │ ├── GOLD_on_SQM_geo-goldscore.txt │ ├── GOLD_on_SQM_geo-plp.txt │ ├── Xscore_on_SQM_geo-HMScore.txt │ ├── Xscore_on_SQM_geo-HPScore.txt │ ├── Xscore_on_SQM_geo-HSScore.txt │ ├── Xscore_on_SQM_geo-average.txt │ ├── ad4Zn_on_SQM_geo.txt │ ├── glideSP-inplace_on_SQM_geo.txt │ ├── glideSP-refine_on_SQM_geo.txt │ ├── glideXP-inplace_on_SQM_geo.txt │ ├── glideXP-refine_on_SQM_geo.txt │ ├── nnscore2_on_SQM_geo.txt │ ├── pafnucy_on_SQM_geo.txt │ ├── plants_on_SQM_geo2-chemplp.txt │ ├── plants_on_SQM_geo2-plp.txt │ ├── rf-score-vs_on_SQM_geo.txt │ ├── smina-Dk_min200_on_SQM_geo.txt │ ├── vina1.2_on_SQM_geo.txt │ ├── vinaRF_on_SQM_geo.txt │ ├── vina_on_SQM_geo.txt │ └── vinardo_on_SQM_geo.txt ├── structures_crystal │ ├── 3EHX.sdf │ ├── 3EHY.sdf │ ├── 3F15.sdf │ ├── 3F16.sdf │ ├── 3F17.sdf │ ├── 3F18.sdf │ ├── 3F19.sdf │ ├── 3F1A.sdf │ ├── 3LK8.sdf │ ├── 3N2U.sdf │ ├── 3N2V.sdf │ ├── 3NX7.sdf │ ├── 3RTS.sdf │ ├── 3RTT.sdf │ ├── 4GUY.sdf │ ├── 5LAB.sdf │ ├── 6RD0.sdf │ ├── 6RLY.sdf │ └── protein_crystal_geo.pdb ├── structures_pl-rex │ ├── 3EHX │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3EHY │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3F15 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3F16 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3F17 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3F18 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3F19 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3F1A │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3LK8 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3N2U │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3N2V │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3NX7 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3RTS │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 3RTT │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 4GUY │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 5LAB │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ ├── 6RD0 │ │ ├── AMBER │ │ │ ├── complex_flex_opt.pdb │ │ │ ├── complex_lig_opt.pdb │ │ │ ├── ligand_flex_opt.sdf │ │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb │ └── 6RLY │ │ ├── AMBER │ │ ├── complex_flex_opt.pdb │ │ ├── complex_lig_opt.pdb │ │ ├── ligand_flex_opt.sdf │ │ └── ligand_lig_opt.sdf │ │ ├── ligand.sdf │ │ ├── protein.pdb │ │ └── receptor.pdb └── structures_small_model │ ├── 3EHX │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3EHY │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3F15 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3F16 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3F17 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3F18 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3F19 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3F1A │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3LK8 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3N2U │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3N2V │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3NX7 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3RTS │ ├── ligand.sdf │ └── receptor.pdb │ ├── 3RTT │ ├── ligand.sdf │ └── receptor.pdb │ ├── 4GUY │ ├── ligand.sdf │ └── receptor.pdb │ ├── 5LAB │ ├── ligand.sdf │ └── receptor.pdb │ ├── 6RD0 │ ├── ligand.sdf │ └── receptor.pdb │ ├── 6RLY │ ├── ligand.sdf │ └── receptor.pdb │ ├── Eint_wB97X-D3BJ.txt │ ├── score_DFT.txt │ └── score_SQM2.20.txt ├── README.md ├── ff └── protein_and_cofactor │ ├── BCB.frcmod │ ├── BCB.in │ ├── BCC.frcmod │ ├── BCC.in │ ├── BCG.in │ ├── BNC.frcmod │ ├── BNC.in │ ├── NAP.mol2 │ ├── SEM.prep │ └── frcmod.NAP ├── other_results ├── SQM2.20_score_components.txt └── dG_int_PM6-D3H4X_COSMO.txt ├── receptor_charge_pl-rex.txt └── receptor_charge_small_model.txt /001-CA2/experimental_dG.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/experimental_dG.txt -------------------------------------------------------------------------------- /001-CA2/score_SQM2.20.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/score_SQM2.20.txt -------------------------------------------------------------------------------- /001-CA2/scores/GOLD_on_SQM_geo-asp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/scores/GOLD_on_SQM_geo-asp.txt -------------------------------------------------------------------------------- /001-CA2/scores/GOLD_on_SQM_geo-chemscore.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/scores/GOLD_on_SQM_geo-chemscore.txt -------------------------------------------------------------------------------- /001-CA2/scores/GOLD_on_SQM_geo-goldscore.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/scores/GOLD_on_SQM_geo-goldscore.txt -------------------------------------------------------------------------------- /001-CA2/scores/GOLD_on_SQM_geo-plp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/scores/GOLD_on_SQM_geo-plp.txt -------------------------------------------------------------------------------- /001-CA2/scores/Xscore_on_SQM_geo-HMScore.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/scores/Xscore_on_SQM_geo-HMScore.txt -------------------------------------------------------------------------------- /001-CA2/scores/Xscore_on_SQM_geo-HPScore.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/scores/Xscore_on_SQM_geo-HPScore.txt -------------------------------------------------------------------------------- /001-CA2/scores/Xscore_on_SQM_geo-HSScore.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/scores/Xscore_on_SQM_geo-HSScore.txt -------------------------------------------------------------------------------- /001-CA2/scores/Xscore_on_SQM_geo-average.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/scores/Xscore_on_SQM_geo-average.txt -------------------------------------------------------------------------------- /001-CA2/scores/ad4Zn_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/scores/ad4Zn_on_SQM_geo.txt -------------------------------------------------------------------------------- /001-CA2/scores/glideSP-inplace_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/scores/glideSP-inplace_on_SQM_geo.txt -------------------------------------------------------------------------------- /001-CA2/scores/glideSP-refine_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/scores/glideSP-refine_on_SQM_geo.txt -------------------------------------------------------------------------------- /001-CA2/scores/glideXP-inplace_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/scores/glideXP-inplace_on_SQM_geo.txt -------------------------------------------------------------------------------- /001-CA2/scores/glideXP-refine_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/scores/glideXP-refine_on_SQM_geo.txt -------------------------------------------------------------------------------- /001-CA2/scores/nnscore2_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/scores/nnscore2_on_SQM_geo.txt -------------------------------------------------------------------------------- /001-CA2/scores/pafnucy_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/scores/pafnucy_on_SQM_geo.txt -------------------------------------------------------------------------------- /001-CA2/scores/plants_on_SQM_geo2-chemplp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/scores/plants_on_SQM_geo2-chemplp.txt -------------------------------------------------------------------------------- /001-CA2/scores/plants_on_SQM_geo2-plp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/scores/plants_on_SQM_geo2-plp.txt -------------------------------------------------------------------------------- /001-CA2/scores/rf-score-vs_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/scores/rf-score-vs_on_SQM_geo.txt -------------------------------------------------------------------------------- /001-CA2/scores/smina-Dk_min200_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/scores/smina-Dk_min200_on_SQM_geo.txt -------------------------------------------------------------------------------- /001-CA2/scores/vina1.2_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/scores/vina1.2_on_SQM_geo.txt -------------------------------------------------------------------------------- /001-CA2/scores/vinaRF_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/scores/vinaRF_on_SQM_geo.txt -------------------------------------------------------------------------------- /001-CA2/scores/vina_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/scores/vina_on_SQM_geo.txt -------------------------------------------------------------------------------- /001-CA2/scores/vinardo_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/scores/vinardo_on_SQM_geo.txt -------------------------------------------------------------------------------- /001-CA2/structures_crystal/5NXG.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_crystal/5NXG.sdf -------------------------------------------------------------------------------- /001-CA2/structures_crystal/5NXI.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_crystal/5NXI.sdf -------------------------------------------------------------------------------- /001-CA2/structures_crystal/5NXO.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_crystal/5NXO.sdf -------------------------------------------------------------------------------- /001-CA2/structures_crystal/5NXP.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_crystal/5NXP.sdf -------------------------------------------------------------------------------- /001-CA2/structures_crystal/5NXV.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_crystal/5NXV.sdf -------------------------------------------------------------------------------- /001-CA2/structures_crystal/5NXW.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_crystal/5NXW.sdf -------------------------------------------------------------------------------- /001-CA2/structures_crystal/5NY1.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_crystal/5NY1.sdf -------------------------------------------------------------------------------- /001-CA2/structures_crystal/5NY3.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_crystal/5NY3.sdf -------------------------------------------------------------------------------- /001-CA2/structures_crystal/5NY6.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_crystal/5NY6.sdf -------------------------------------------------------------------------------- /001-CA2/structures_crystal/5NYA.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_crystal/5NYA.sdf -------------------------------------------------------------------------------- /001-CA2/structures_pl-rex/5NXG/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_pl-rex/5NXG/ligand.sdf -------------------------------------------------------------------------------- /001-CA2/structures_pl-rex/5NXG/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_pl-rex/5NXG/protein.pdb -------------------------------------------------------------------------------- /001-CA2/structures_pl-rex/5NXG/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_pl-rex/5NXG/receptor.pdb -------------------------------------------------------------------------------- /001-CA2/structures_pl-rex/5NXI/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_pl-rex/5NXI/ligand.sdf -------------------------------------------------------------------------------- /001-CA2/structures_pl-rex/5NXI/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_pl-rex/5NXI/protein.pdb -------------------------------------------------------------------------------- /001-CA2/structures_pl-rex/5NXI/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_pl-rex/5NXI/receptor.pdb -------------------------------------------------------------------------------- /001-CA2/structures_pl-rex/5NXO/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_pl-rex/5NXO/ligand.sdf -------------------------------------------------------------------------------- /001-CA2/structures_pl-rex/5NXO/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_pl-rex/5NXO/protein.pdb -------------------------------------------------------------------------------- /001-CA2/structures_pl-rex/5NXO/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_pl-rex/5NXO/receptor.pdb -------------------------------------------------------------------------------- /001-CA2/structures_pl-rex/5NXP/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_pl-rex/5NXP/ligand.sdf -------------------------------------------------------------------------------- /001-CA2/structures_pl-rex/5NXP/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_pl-rex/5NXP/protein.pdb -------------------------------------------------------------------------------- /001-CA2/structures_pl-rex/5NXP/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_pl-rex/5NXP/receptor.pdb -------------------------------------------------------------------------------- /001-CA2/structures_pl-rex/5NXV/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_pl-rex/5NXV/ligand.sdf -------------------------------------------------------------------------------- /001-CA2/structures_pl-rex/5NXV/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_pl-rex/5NXV/protein.pdb -------------------------------------------------------------------------------- /001-CA2/structures_pl-rex/5NXV/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_pl-rex/5NXV/receptor.pdb -------------------------------------------------------------------------------- /001-CA2/structures_pl-rex/5NXW/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_pl-rex/5NXW/ligand.sdf -------------------------------------------------------------------------------- /001-CA2/structures_pl-rex/5NXW/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_pl-rex/5NXW/protein.pdb -------------------------------------------------------------------------------- /001-CA2/structures_pl-rex/5NXW/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_pl-rex/5NXW/receptor.pdb -------------------------------------------------------------------------------- /001-CA2/structures_pl-rex/5NY1/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_pl-rex/5NY1/ligand.sdf -------------------------------------------------------------------------------- /001-CA2/structures_pl-rex/5NY1/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_pl-rex/5NY1/protein.pdb -------------------------------------------------------------------------------- /001-CA2/structures_pl-rex/5NY1/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_pl-rex/5NY1/receptor.pdb -------------------------------------------------------------------------------- /001-CA2/structures_pl-rex/5NY3/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_pl-rex/5NY3/ligand.sdf -------------------------------------------------------------------------------- /001-CA2/structures_pl-rex/5NY3/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_pl-rex/5NY3/protein.pdb -------------------------------------------------------------------------------- /001-CA2/structures_pl-rex/5NY3/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_pl-rex/5NY3/receptor.pdb -------------------------------------------------------------------------------- /001-CA2/structures_pl-rex/5NY6/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_pl-rex/5NY6/ligand.sdf -------------------------------------------------------------------------------- /001-CA2/structures_pl-rex/5NY6/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_pl-rex/5NY6/protein.pdb -------------------------------------------------------------------------------- /001-CA2/structures_pl-rex/5NY6/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_pl-rex/5NY6/receptor.pdb -------------------------------------------------------------------------------- /001-CA2/structures_pl-rex/5NYA/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_pl-rex/5NYA/ligand.sdf -------------------------------------------------------------------------------- /001-CA2/structures_pl-rex/5NYA/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_pl-rex/5NYA/protein.pdb -------------------------------------------------------------------------------- /001-CA2/structures_pl-rex/5NYA/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_pl-rex/5NYA/receptor.pdb -------------------------------------------------------------------------------- /001-CA2/structures_small_model/5NXG/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_small_model/5NXG/ligand.sdf -------------------------------------------------------------------------------- /001-CA2/structures_small_model/5NXI/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_small_model/5NXI/ligand.sdf -------------------------------------------------------------------------------- /001-CA2/structures_small_model/5NXO/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_small_model/5NXO/ligand.sdf -------------------------------------------------------------------------------- /001-CA2/structures_small_model/5NXP/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_small_model/5NXP/ligand.sdf -------------------------------------------------------------------------------- /001-CA2/structures_small_model/5NXV/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_small_model/5NXV/ligand.sdf -------------------------------------------------------------------------------- /001-CA2/structures_small_model/5NXW/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_small_model/5NXW/ligand.sdf -------------------------------------------------------------------------------- /001-CA2/structures_small_model/5NY1/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_small_model/5NY1/ligand.sdf -------------------------------------------------------------------------------- /001-CA2/structures_small_model/5NY3/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_small_model/5NY3/ligand.sdf -------------------------------------------------------------------------------- /001-CA2/structures_small_model/5NY6/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_small_model/5NY6/ligand.sdf -------------------------------------------------------------------------------- /001-CA2/structures_small_model/5NYA/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_small_model/5NYA/ligand.sdf -------------------------------------------------------------------------------- /001-CA2/structures_small_model/score_DFT.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/001-CA2/structures_small_model/score_DFT.txt -------------------------------------------------------------------------------- /002-HIV-PR/experimental_dG.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/experimental_dG.txt -------------------------------------------------------------------------------- /002-HIV-PR/score_SQM2.20.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/score_SQM2.20.txt -------------------------------------------------------------------------------- /002-HIV-PR/scores/GOLD_on_SQM_geo-asp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/scores/GOLD_on_SQM_geo-asp.txt -------------------------------------------------------------------------------- /002-HIV-PR/scores/GOLD_on_SQM_geo-plp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/scores/GOLD_on_SQM_geo-plp.txt -------------------------------------------------------------------------------- /002-HIV-PR/scores/ad4Zn_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/scores/ad4Zn_on_SQM_geo.txt -------------------------------------------------------------------------------- /002-HIV-PR/scores/nnscore2_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/scores/nnscore2_on_SQM_geo.txt -------------------------------------------------------------------------------- /002-HIV-PR/scores/pafnucy_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/scores/pafnucy_on_SQM_geo.txt -------------------------------------------------------------------------------- /002-HIV-PR/scores/plants_on_SQM_geo2-plp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/scores/plants_on_SQM_geo2-plp.txt -------------------------------------------------------------------------------- /002-HIV-PR/scores/rf-score-vs_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/scores/rf-score-vs_on_SQM_geo.txt -------------------------------------------------------------------------------- /002-HIV-PR/scores/vina1.2_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/scores/vina1.2_on_SQM_geo.txt -------------------------------------------------------------------------------- /002-HIV-PR/scores/vinaRF_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/scores/vinaRF_on_SQM_geo.txt -------------------------------------------------------------------------------- /002-HIV-PR/scores/vina_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/scores/vina_on_SQM_geo.txt -------------------------------------------------------------------------------- /002-HIV-PR/scores/vinardo_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/scores/vinardo_on_SQM_geo.txt -------------------------------------------------------------------------------- /002-HIV-PR/structures_crystal/1HSG.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_crystal/1HSG.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_crystal/1HXW.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_crystal/1HXW.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_crystal/1IZH.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_crystal/1IZH.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_crystal/1T3R.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_crystal/1T3R.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_crystal/2Q54.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_crystal/2Q54.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_crystal/2Q55.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_crystal/2Q55.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_crystal/2Q5K.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_crystal/2Q5K.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_crystal/3EKX.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_crystal/3EKX.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_crystal/3EL1.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_crystal/3EL1.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_crystal/3NU3.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_crystal/3NU3.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_crystal/3OXC.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_crystal/3OXC.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_crystal/5HVP.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_crystal/5HVP.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_crystal/model13a.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_crystal/model13a.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_crystal/model13c.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_crystal/model13c.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_crystal/model13d.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_crystal/model13d.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_crystal/model16a.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_crystal/model16a.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_crystal/model16e.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_crystal/model16e.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_crystal/model16f.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_crystal/model16f.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_crystal/model22a.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_crystal/model22a.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_crystal/model22d.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_crystal/model22d.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_crystal/model23a.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_crystal/model23a.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_crystal/model25d.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_crystal/model25d.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/1HSG/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/1HSG/ligand.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/1HSG/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/1HSG/protein.pdb -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/1HSG/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/1HSG/receptor.pdb -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/1HXW/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/1HXW/ligand.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/1HXW/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/1HXW/protein.pdb -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/1HXW/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/1HXW/receptor.pdb -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/1IZH/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/1IZH/ligand.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/1IZH/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/1IZH/protein.pdb -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/1IZH/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/1IZH/receptor.pdb -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/1T3R/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/1T3R/ligand.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/1T3R/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/1T3R/protein.pdb -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/1T3R/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/1T3R/receptor.pdb -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/2Q54/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/2Q54/ligand.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/2Q54/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/2Q54/protein.pdb -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/2Q54/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/2Q54/receptor.pdb -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/2Q55/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/2Q55/ligand.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/2Q55/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/2Q55/protein.pdb -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/2Q55/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/2Q55/receptor.pdb -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/2Q5K/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/2Q5K/ligand.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/2Q5K/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/2Q5K/protein.pdb -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/2Q5K/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/2Q5K/receptor.pdb -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/3EKX/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/3EKX/ligand.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/3EKX/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/3EKX/protein.pdb -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/3EKX/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/3EKX/receptor.pdb -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/3EL1/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/3EL1/ligand.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/3EL1/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/3EL1/protein.pdb -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/3EL1/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/3EL1/receptor.pdb -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/3NU3/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/3NU3/ligand.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/3NU3/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/3NU3/protein.pdb -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/3NU3/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/3NU3/receptor.pdb -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/3OXC/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/3OXC/ligand.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/3OXC/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/3OXC/protein.pdb -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/3OXC/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/3OXC/receptor.pdb -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/5HVP/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/5HVP/ligand.sdf -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/5HVP/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/5HVP/protein.pdb -------------------------------------------------------------------------------- /002-HIV-PR/structures_pl-rex/5HVP/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/002-HIV-PR/structures_pl-rex/5HVP/receptor.pdb -------------------------------------------------------------------------------- /003-CK2/experimental_dG.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/experimental_dG.txt -------------------------------------------------------------------------------- /003-CK2/score_SQM2.20.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/score_SQM2.20.txt -------------------------------------------------------------------------------- /003-CK2/scores/GOLD_on_SQM_geo-asp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/scores/GOLD_on_SQM_geo-asp.txt -------------------------------------------------------------------------------- /003-CK2/scores/GOLD_on_SQM_geo-chemscore.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/scores/GOLD_on_SQM_geo-chemscore.txt -------------------------------------------------------------------------------- /003-CK2/scores/GOLD_on_SQM_geo-goldscore.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/scores/GOLD_on_SQM_geo-goldscore.txt -------------------------------------------------------------------------------- /003-CK2/scores/GOLD_on_SQM_geo-plp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/scores/GOLD_on_SQM_geo-plp.txt -------------------------------------------------------------------------------- /003-CK2/scores/Xscore_on_SQM_geo-HMScore.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/scores/Xscore_on_SQM_geo-HMScore.txt -------------------------------------------------------------------------------- /003-CK2/scores/Xscore_on_SQM_geo-HPScore.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/scores/Xscore_on_SQM_geo-HPScore.txt -------------------------------------------------------------------------------- /003-CK2/scores/Xscore_on_SQM_geo-HSScore.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/scores/Xscore_on_SQM_geo-HSScore.txt -------------------------------------------------------------------------------- /003-CK2/scores/Xscore_on_SQM_geo-average.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/scores/Xscore_on_SQM_geo-average.txt -------------------------------------------------------------------------------- /003-CK2/scores/ad4Zn_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/scores/ad4Zn_on_SQM_geo.txt -------------------------------------------------------------------------------- /003-CK2/scores/glideSP-inplace_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/scores/glideSP-inplace_on_SQM_geo.txt -------------------------------------------------------------------------------- /003-CK2/scores/glideSP-refine_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/scores/glideSP-refine_on_SQM_geo.txt -------------------------------------------------------------------------------- /003-CK2/scores/glideXP-inplace_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/scores/glideXP-inplace_on_SQM_geo.txt -------------------------------------------------------------------------------- /003-CK2/scores/glideXP-refine_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/scores/glideXP-refine_on_SQM_geo.txt -------------------------------------------------------------------------------- /003-CK2/scores/nnscore2_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/scores/nnscore2_on_SQM_geo.txt -------------------------------------------------------------------------------- /003-CK2/scores/pafnucy_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/scores/pafnucy_on_SQM_geo.txt -------------------------------------------------------------------------------- /003-CK2/scores/plants_on_SQM_geo2-chemplp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/scores/plants_on_SQM_geo2-chemplp.txt -------------------------------------------------------------------------------- /003-CK2/scores/plants_on_SQM_geo2-plp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/scores/plants_on_SQM_geo2-plp.txt -------------------------------------------------------------------------------- /003-CK2/scores/rf-score-vs_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/scores/rf-score-vs_on_SQM_geo.txt -------------------------------------------------------------------------------- /003-CK2/scores/smina-Dk_min200_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/scores/smina-Dk_min200_on_SQM_geo.txt -------------------------------------------------------------------------------- /003-CK2/scores/vina1.2_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/scores/vina1.2_on_SQM_geo.txt -------------------------------------------------------------------------------- /003-CK2/scores/vinaRF_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/scores/vinaRF_on_SQM_geo.txt -------------------------------------------------------------------------------- /003-CK2/scores/vina_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/scores/vina_on_SQM_geo.txt -------------------------------------------------------------------------------- /003-CK2/scores/vinardo_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/scores/vinardo_on_SQM_geo.txt -------------------------------------------------------------------------------- /003-CK2/structures_crystal/1F0Q.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_crystal/1F0Q.sdf -------------------------------------------------------------------------------- /003-CK2/structures_crystal/1J91.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_crystal/1J91.sdf -------------------------------------------------------------------------------- /003-CK2/structures_crystal/1M2P.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_crystal/1M2P.sdf -------------------------------------------------------------------------------- /003-CK2/structures_crystal/1M2Q.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_crystal/1M2Q.sdf -------------------------------------------------------------------------------- /003-CK2/structures_crystal/1M2R.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_crystal/1M2R.sdf -------------------------------------------------------------------------------- /003-CK2/structures_crystal/1ZOE.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_crystal/1ZOE.sdf -------------------------------------------------------------------------------- /003-CK2/structures_crystal/1ZOG.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_crystal/1ZOG.sdf -------------------------------------------------------------------------------- /003-CK2/structures_crystal/1ZOH.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_crystal/1ZOH.sdf -------------------------------------------------------------------------------- /003-CK2/structures_crystal/2OXD.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_crystal/2OXD.sdf -------------------------------------------------------------------------------- /003-CK2/structures_crystal/2OXX.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_crystal/2OXX.sdf -------------------------------------------------------------------------------- /003-CK2/structures_crystal/2OXY.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_crystal/2OXY.sdf -------------------------------------------------------------------------------- /003-CK2/structures_crystal/3KXG.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_crystal/3KXG.sdf -------------------------------------------------------------------------------- /003-CK2/structures_crystal/3KXH.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_crystal/3KXH.sdf -------------------------------------------------------------------------------- /003-CK2/structures_crystal/3KXM.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_crystal/3KXM.sdf -------------------------------------------------------------------------------- /003-CK2/structures_crystal/3KXN.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_crystal/3KXN.sdf -------------------------------------------------------------------------------- /003-CK2/structures_crystal/3PVG.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_crystal/3PVG.sdf -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/1F0Q/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/1F0Q/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/1F0Q/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/1F0Q/protein.pdb -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/1F0Q/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/1F0Q/receptor.pdb -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/1J91/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/1J91/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/1J91/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/1J91/protein.pdb -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/1J91/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/1J91/receptor.pdb -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/1M2P/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/1M2P/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/1M2P/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/1M2P/protein.pdb -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/1M2P/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/1M2P/receptor.pdb -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/1M2Q/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/1M2Q/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/1M2Q/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/1M2Q/protein.pdb -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/1M2Q/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/1M2Q/receptor.pdb -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/1M2R/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/1M2R/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/1M2R/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/1M2R/protein.pdb -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/1M2R/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/1M2R/receptor.pdb -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/1ZOE/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/1ZOE/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/1ZOE/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/1ZOE/protein.pdb -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/1ZOE/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/1ZOE/receptor.pdb -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/1ZOG/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/1ZOG/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/1ZOG/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/1ZOG/protein.pdb -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/1ZOG/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/1ZOG/receptor.pdb -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/1ZOH/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/1ZOH/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/1ZOH/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/1ZOH/protein.pdb -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/1ZOH/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/1ZOH/receptor.pdb -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/2OXD/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/2OXD/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/2OXD/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/2OXD/protein.pdb -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/2OXD/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/2OXD/receptor.pdb -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/2OXX/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/2OXX/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/2OXX/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/2OXX/protein.pdb -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/2OXX/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/2OXX/receptor.pdb -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/2OXY/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/2OXY/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/2OXY/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/2OXY/protein.pdb -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/2OXY/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/2OXY/receptor.pdb -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/3KXG/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/3KXG/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/3KXG/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/3KXG/protein.pdb -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/3KXG/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/3KXG/receptor.pdb -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/3KXH/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/3KXH/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/3KXH/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/3KXH/protein.pdb -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/3KXH/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/3KXH/receptor.pdb -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/3KXM/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/3KXM/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/3KXM/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/3KXM/protein.pdb -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/3KXM/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/3KXM/receptor.pdb -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/3KXN/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/3KXN/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/3KXN/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/3KXN/protein.pdb -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/3KXN/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/3KXN/receptor.pdb -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/3PVG/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/3PVG/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/3PVG/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/3PVG/protein.pdb -------------------------------------------------------------------------------- /003-CK2/structures_pl-rex/3PVG/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_pl-rex/3PVG/receptor.pdb -------------------------------------------------------------------------------- /003-CK2/structures_small_model/1F0Q/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_small_model/1F0Q/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_small_model/1J91/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_small_model/1J91/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_small_model/1M2P/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_small_model/1M2P/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_small_model/1M2Q/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_small_model/1M2Q/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_small_model/1M2R/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_small_model/1M2R/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_small_model/1ZOE/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_small_model/1ZOE/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_small_model/1ZOG/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_small_model/1ZOG/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_small_model/1ZOH/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_small_model/1ZOH/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_small_model/2OXD/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_small_model/2OXD/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_small_model/2OXX/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_small_model/2OXX/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_small_model/2OXY/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_small_model/2OXY/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_small_model/3KXG/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_small_model/3KXG/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_small_model/3KXH/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_small_model/3KXH/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_small_model/3KXM/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_small_model/3KXM/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_small_model/3KXN/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_small_model/3KXN/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_small_model/3PVG/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_small_model/3PVG/ligand.sdf -------------------------------------------------------------------------------- /003-CK2/structures_small_model/score_DFT.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/003-CK2/structures_small_model/score_DFT.txt -------------------------------------------------------------------------------- /004-AR/experimental_dG.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/experimental_dG.txt -------------------------------------------------------------------------------- /004-AR/score_SQM2.20.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/score_SQM2.20.txt -------------------------------------------------------------------------------- /004-AR/scores/GOLD_on_SQM_geo-asp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/scores/GOLD_on_SQM_geo-asp.txt -------------------------------------------------------------------------------- /004-AR/scores/GOLD_on_SQM_geo-chemscore.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/scores/GOLD_on_SQM_geo-chemscore.txt -------------------------------------------------------------------------------- /004-AR/scores/GOLD_on_SQM_geo-goldscore.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/scores/GOLD_on_SQM_geo-goldscore.txt -------------------------------------------------------------------------------- /004-AR/scores/GOLD_on_SQM_geo-plp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/scores/GOLD_on_SQM_geo-plp.txt -------------------------------------------------------------------------------- /004-AR/scores/Xscore_on_SQM_geo-HMScore.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/scores/Xscore_on_SQM_geo-HMScore.txt -------------------------------------------------------------------------------- /004-AR/scores/Xscore_on_SQM_geo-HPScore.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/scores/Xscore_on_SQM_geo-HPScore.txt -------------------------------------------------------------------------------- /004-AR/scores/Xscore_on_SQM_geo-HSScore.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/scores/Xscore_on_SQM_geo-HSScore.txt -------------------------------------------------------------------------------- /004-AR/scores/Xscore_on_SQM_geo-average.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/scores/Xscore_on_SQM_geo-average.txt -------------------------------------------------------------------------------- /004-AR/scores/ad4Zn_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/scores/ad4Zn_on_SQM_geo.txt -------------------------------------------------------------------------------- /004-AR/scores/glideSP-inplace_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/scores/glideSP-inplace_on_SQM_geo.txt -------------------------------------------------------------------------------- /004-AR/scores/glideSP-refine_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/scores/glideSP-refine_on_SQM_geo.txt -------------------------------------------------------------------------------- /004-AR/scores/glideXP-inplace_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/scores/glideXP-inplace_on_SQM_geo.txt -------------------------------------------------------------------------------- /004-AR/scores/glideXP-refine_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/scores/glideXP-refine_on_SQM_geo.txt -------------------------------------------------------------------------------- /004-AR/scores/nnscore2_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/scores/nnscore2_on_SQM_geo.txt -------------------------------------------------------------------------------- /004-AR/scores/pafnucy_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/scores/pafnucy_on_SQM_geo.txt -------------------------------------------------------------------------------- /004-AR/scores/plants_on_SQM_geo2-chemplp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/scores/plants_on_SQM_geo2-chemplp.txt -------------------------------------------------------------------------------- /004-AR/scores/plants_on_SQM_geo2-plp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/scores/plants_on_SQM_geo2-plp.txt -------------------------------------------------------------------------------- /004-AR/scores/rf-score-vs_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/scores/rf-score-vs_on_SQM_geo.txt -------------------------------------------------------------------------------- /004-AR/scores/smina-Dk_min200_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/scores/smina-Dk_min200_on_SQM_geo.txt -------------------------------------------------------------------------------- /004-AR/scores/vina1.2_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/scores/vina1.2_on_SQM_geo.txt -------------------------------------------------------------------------------- /004-AR/scores/vinaRF_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/scores/vinaRF_on_SQM_geo.txt -------------------------------------------------------------------------------- /004-AR/scores/vina_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/scores/vina_on_SQM_geo.txt -------------------------------------------------------------------------------- /004-AR/scores/vinardo_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/scores/vinardo_on_SQM_geo.txt -------------------------------------------------------------------------------- /004-AR/structures_crystal/1US0.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_crystal/1US0.sdf -------------------------------------------------------------------------------- /004-AR/structures_crystal/2IKG.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_crystal/2IKG.sdf -------------------------------------------------------------------------------- /004-AR/structures_crystal/2IKH.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_crystal/2IKH.sdf -------------------------------------------------------------------------------- /004-AR/structures_crystal/2IKI.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_crystal/2IKI.sdf -------------------------------------------------------------------------------- /004-AR/structures_crystal/2IKJ.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_crystal/2IKJ.sdf -------------------------------------------------------------------------------- /004-AR/structures_crystal/4LAU.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_crystal/4LAU.sdf -------------------------------------------------------------------------------- /004-AR/structures_crystal/4LAZ.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_crystal/4LAZ.sdf -------------------------------------------------------------------------------- /004-AR/structures_crystal/4LB3.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_crystal/4LB3.sdf -------------------------------------------------------------------------------- /004-AR/structures_crystal/4LB4.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_crystal/4LB4.sdf -------------------------------------------------------------------------------- /004-AR/structures_crystal/4LBR.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_crystal/4LBR.sdf -------------------------------------------------------------------------------- /004-AR/structures_crystal/4LBS.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_crystal/4LBS.sdf -------------------------------------------------------------------------------- /004-AR/structures_crystal/4QXI.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_crystal/4QXI.sdf -------------------------------------------------------------------------------- /004-AR/structures_crystal/4XZH.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_crystal/4XZH.sdf -------------------------------------------------------------------------------- /004-AR/structures_crystal/4XZI.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_crystal/4XZI.sdf -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/1US0/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/1US0/ligand.sdf -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/1US0/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/1US0/protein.pdb -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/1US0/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/1US0/receptor.pdb -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/2IKG/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/2IKG/ligand.sdf -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/2IKG/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/2IKG/protein.pdb -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/2IKG/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/2IKG/receptor.pdb -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/2IKH/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/2IKH/ligand.sdf -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/2IKH/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/2IKH/protein.pdb -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/2IKH/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/2IKH/receptor.pdb -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/2IKI/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/2IKI/ligand.sdf -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/2IKI/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/2IKI/protein.pdb -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/2IKI/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/2IKI/receptor.pdb -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/2IKJ/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/2IKJ/ligand.sdf -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/2IKJ/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/2IKJ/protein.pdb -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/2IKJ/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/2IKJ/receptor.pdb -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/4LAU/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/4LAU/ligand.sdf -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/4LAU/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/4LAU/protein.pdb -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/4LAU/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/4LAU/receptor.pdb -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/4LAZ/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/4LAZ/ligand.sdf -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/4LAZ/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/4LAZ/protein.pdb -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/4LAZ/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/4LAZ/receptor.pdb -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/4LB3/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/4LB3/ligand.sdf -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/4LB3/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/4LB3/protein.pdb -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/4LB3/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/4LB3/receptor.pdb -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/4LB4/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/4LB4/ligand.sdf -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/4LB4/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/4LB4/protein.pdb -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/4LB4/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/4LB4/receptor.pdb -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/4LBR/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/4LBR/ligand.sdf -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/4LBR/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/4LBR/protein.pdb -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/4LBR/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/4LBR/receptor.pdb -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/4LBS/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/4LBS/ligand.sdf -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/4LBS/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/4LBS/protein.pdb -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/4LBS/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/4LBS/receptor.pdb -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/4QXI/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/4QXI/ligand.sdf -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/4QXI/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/4QXI/protein.pdb -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/4QXI/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/4QXI/receptor.pdb -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/4XZH/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/4XZH/ligand.sdf -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/4XZH/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/4XZH/protein.pdb -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/4XZH/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/4XZH/receptor.pdb -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/4XZI/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/4XZI/ligand.sdf -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/4XZI/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/4XZI/protein.pdb -------------------------------------------------------------------------------- /004-AR/structures_pl-rex/4XZI/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_pl-rex/4XZI/receptor.pdb -------------------------------------------------------------------------------- /004-AR/structures_small_model/1US0/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_small_model/1US0/ligand.sdf -------------------------------------------------------------------------------- /004-AR/structures_small_model/2IKG/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_small_model/2IKG/ligand.sdf -------------------------------------------------------------------------------- /004-AR/structures_small_model/2IKH/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_small_model/2IKH/ligand.sdf -------------------------------------------------------------------------------- /004-AR/structures_small_model/2IKI/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_small_model/2IKI/ligand.sdf -------------------------------------------------------------------------------- /004-AR/structures_small_model/2IKJ/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_small_model/2IKJ/ligand.sdf -------------------------------------------------------------------------------- /004-AR/structures_small_model/4LAU/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_small_model/4LAU/ligand.sdf -------------------------------------------------------------------------------- /004-AR/structures_small_model/4LAZ/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_small_model/4LAZ/ligand.sdf -------------------------------------------------------------------------------- /004-AR/structures_small_model/4LB3/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_small_model/4LB3/ligand.sdf -------------------------------------------------------------------------------- /004-AR/structures_small_model/4LB4/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_small_model/4LB4/ligand.sdf -------------------------------------------------------------------------------- /004-AR/structures_small_model/4LBR/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_small_model/4LBR/ligand.sdf -------------------------------------------------------------------------------- /004-AR/structures_small_model/4LBS/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_small_model/4LBS/ligand.sdf -------------------------------------------------------------------------------- /004-AR/structures_small_model/4QXI/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_small_model/4QXI/ligand.sdf -------------------------------------------------------------------------------- /004-AR/structures_small_model/4XZH/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_small_model/4XZH/ligand.sdf -------------------------------------------------------------------------------- /004-AR/structures_small_model/4XZI/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/004-AR/structures_small_model/4XZI/ligand.sdf -------------------------------------------------------------------------------- /005-Cath-D/experimental_dG.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/experimental_dG.txt -------------------------------------------------------------------------------- /005-Cath-D/score_SQM2.20.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/score_SQM2.20.txt -------------------------------------------------------------------------------- /005-Cath-D/scores/GOLD_on_SQM_geo-asp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/scores/GOLD_on_SQM_geo-asp.txt -------------------------------------------------------------------------------- /005-Cath-D/scores/GOLD_on_SQM_geo-plp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/scores/GOLD_on_SQM_geo-plp.txt -------------------------------------------------------------------------------- /005-Cath-D/scores/ad4Zn_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/scores/ad4Zn_on_SQM_geo.txt -------------------------------------------------------------------------------- /005-Cath-D/scores/nnscore2_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/scores/nnscore2_on_SQM_geo.txt -------------------------------------------------------------------------------- /005-Cath-D/scores/pafnucy_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/scores/pafnucy_on_SQM_geo.txt -------------------------------------------------------------------------------- /005-Cath-D/scores/plants_on_SQM_geo2-plp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/scores/plants_on_SQM_geo2-plp.txt -------------------------------------------------------------------------------- /005-Cath-D/scores/rf-score-vs_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/scores/rf-score-vs_on_SQM_geo.txt -------------------------------------------------------------------------------- /005-Cath-D/scores/vina1.2_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/scores/vina1.2_on_SQM_geo.txt -------------------------------------------------------------------------------- /005-Cath-D/scores/vinaRF_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/scores/vinaRF_on_SQM_geo.txt -------------------------------------------------------------------------------- /005-Cath-D/scores/vina_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/scores/vina_on_SQM_geo.txt -------------------------------------------------------------------------------- /005-Cath-D/scores/vinardo_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/scores/vinardo_on_SQM_geo.txt -------------------------------------------------------------------------------- /005-Cath-D/structures_crystal/6QBG.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/structures_crystal/6QBG.sdf -------------------------------------------------------------------------------- /005-Cath-D/structures_crystal/6QBH.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/structures_crystal/6QBH.sdf -------------------------------------------------------------------------------- /005-Cath-D/structures_crystal/6QCB.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/structures_crystal/6QCB.sdf -------------------------------------------------------------------------------- /005-Cath-D/structures_crystal/model08.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/structures_crystal/model08.sdf -------------------------------------------------------------------------------- /005-Cath-D/structures_crystal/model22.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/structures_crystal/model22.sdf -------------------------------------------------------------------------------- /005-Cath-D/structures_crystal/model24.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/structures_crystal/model24.sdf -------------------------------------------------------------------------------- /005-Cath-D/structures_crystal/model25.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/structures_crystal/model25.sdf -------------------------------------------------------------------------------- /005-Cath-D/structures_crystal/model31.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/structures_crystal/model31.sdf -------------------------------------------------------------------------------- /005-Cath-D/structures_crystal/model35.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/structures_crystal/model35.sdf -------------------------------------------------------------------------------- /005-Cath-D/structures_crystal/model36.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/structures_crystal/model36.sdf -------------------------------------------------------------------------------- /005-Cath-D/structures_pl-rex/6QBG/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/structures_pl-rex/6QBG/ligand.sdf -------------------------------------------------------------------------------- /005-Cath-D/structures_pl-rex/6QBG/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/structures_pl-rex/6QBG/protein.pdb -------------------------------------------------------------------------------- /005-Cath-D/structures_pl-rex/6QBG/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/structures_pl-rex/6QBG/receptor.pdb -------------------------------------------------------------------------------- /005-Cath-D/structures_pl-rex/6QBH/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/structures_pl-rex/6QBH/ligand.sdf -------------------------------------------------------------------------------- /005-Cath-D/structures_pl-rex/6QBH/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/structures_pl-rex/6QBH/protein.pdb -------------------------------------------------------------------------------- /005-Cath-D/structures_pl-rex/6QBH/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/structures_pl-rex/6QBH/receptor.pdb -------------------------------------------------------------------------------- /005-Cath-D/structures_pl-rex/6QCB/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/structures_pl-rex/6QCB/ligand.sdf -------------------------------------------------------------------------------- /005-Cath-D/structures_pl-rex/6QCB/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/structures_pl-rex/6QCB/protein.pdb -------------------------------------------------------------------------------- /005-Cath-D/structures_pl-rex/6QCB/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/005-Cath-D/structures_pl-rex/6QCB/receptor.pdb -------------------------------------------------------------------------------- /006-BACE1/experimental_dG.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/experimental_dG.txt -------------------------------------------------------------------------------- /006-BACE1/score_SQM2.20.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/score_SQM2.20.txt -------------------------------------------------------------------------------- /006-BACE1/scores/GOLD_on_SQM_geo-asp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/scores/GOLD_on_SQM_geo-asp.txt -------------------------------------------------------------------------------- /006-BACE1/scores/GOLD_on_SQM_geo-chemscore.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/scores/GOLD_on_SQM_geo-chemscore.txt -------------------------------------------------------------------------------- /006-BACE1/scores/GOLD_on_SQM_geo-goldscore.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/scores/GOLD_on_SQM_geo-goldscore.txt -------------------------------------------------------------------------------- /006-BACE1/scores/GOLD_on_SQM_geo-plp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/scores/GOLD_on_SQM_geo-plp.txt -------------------------------------------------------------------------------- /006-BACE1/scores/Xscore_on_SQM_geo-HMScore.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/scores/Xscore_on_SQM_geo-HMScore.txt -------------------------------------------------------------------------------- /006-BACE1/scores/Xscore_on_SQM_geo-HPScore.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/scores/Xscore_on_SQM_geo-HPScore.txt -------------------------------------------------------------------------------- /006-BACE1/scores/Xscore_on_SQM_geo-HSScore.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/scores/Xscore_on_SQM_geo-HSScore.txt -------------------------------------------------------------------------------- /006-BACE1/scores/Xscore_on_SQM_geo-average.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/scores/Xscore_on_SQM_geo-average.txt -------------------------------------------------------------------------------- /006-BACE1/scores/ad4Zn_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/scores/ad4Zn_on_SQM_geo.txt -------------------------------------------------------------------------------- /006-BACE1/scores/glideSP-refine_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/scores/glideSP-refine_on_SQM_geo.txt -------------------------------------------------------------------------------- /006-BACE1/scores/glideXP-refine_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/scores/glideXP-refine_on_SQM_geo.txt -------------------------------------------------------------------------------- /006-BACE1/scores/nnscore2_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/scores/nnscore2_on_SQM_geo.txt -------------------------------------------------------------------------------- /006-BACE1/scores/pafnucy_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/scores/pafnucy_on_SQM_geo.txt -------------------------------------------------------------------------------- /006-BACE1/scores/plants_on_SQM_geo2-plp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/scores/plants_on_SQM_geo2-plp.txt -------------------------------------------------------------------------------- /006-BACE1/scores/rf-score-vs_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/scores/rf-score-vs_on_SQM_geo.txt -------------------------------------------------------------------------------- /006-BACE1/scores/vina1.2_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/scores/vina1.2_on_SQM_geo.txt -------------------------------------------------------------------------------- /006-BACE1/scores/vinaRF_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/scores/vinaRF_on_SQM_geo.txt -------------------------------------------------------------------------------- /006-BACE1/scores/vina_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/scores/vina_on_SQM_geo.txt -------------------------------------------------------------------------------- /006-BACE1/scores/vinardo_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/scores/vinardo_on_SQM_geo.txt -------------------------------------------------------------------------------- /006-BACE1/structures_crystal/5QCO.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_crystal/5QCO.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_crystal/5QCP.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_crystal/5QCP.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_crystal/5QCR.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_crystal/5QCR.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_crystal/5QCT.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_crystal/5QCT.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_crystal/5QCU.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_crystal/5QCU.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_crystal/5QCV.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_crystal/5QCV.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_crystal/5QCX.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_crystal/5QCX.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_crystal/5QCY.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_crystal/5QCY.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_crystal/5QCZ.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_crystal/5QCZ.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_crystal/5QD0.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_crystal/5QD0.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_crystal/5QD1.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_crystal/5QD1.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_crystal/5QD2.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_crystal/5QD2.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_crystal/5QD3.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_crystal/5QD3.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_crystal/5QD5.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_crystal/5QD5.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_crystal/5QD9.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_crystal/5QD9.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_crystal/5QDA.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_crystal/5QDA.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QCO/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QCO/ligand.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QCO/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QCO/protein.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QCO/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QCO/receptor.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QCP/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QCP/ligand.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QCP/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QCP/protein.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QCP/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QCP/receptor.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QCR/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QCR/ligand.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QCR/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QCR/protein.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QCR/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QCR/receptor.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QCT/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QCT/ligand.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QCT/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QCT/protein.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QCT/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QCT/receptor.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QCU/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QCU/ligand.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QCU/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QCU/protein.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QCU/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QCU/receptor.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QCV/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QCV/ligand.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QCV/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QCV/protein.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QCV/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QCV/receptor.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QCX/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QCX/ligand.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QCX/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QCX/protein.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QCX/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QCX/receptor.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QCY/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QCY/ligand.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QCY/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QCY/protein.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QCY/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QCY/receptor.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QCZ/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QCZ/ligand.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QCZ/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QCZ/protein.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QCZ/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QCZ/receptor.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QD0/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QD0/ligand.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QD0/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QD0/protein.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QD0/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QD0/receptor.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QD1/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QD1/ligand.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QD1/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QD1/protein.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QD1/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QD1/receptor.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QD2/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QD2/ligand.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QD2/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QD2/protein.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QD2/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QD2/receptor.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QD3/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QD3/ligand.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QD3/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QD3/protein.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QD3/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QD3/receptor.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QD5/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QD5/ligand.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QD5/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QD5/protein.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QD5/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QD5/receptor.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QD9/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QD9/ligand.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QD9/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QD9/protein.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QD9/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QD9/receptor.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QDA/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QDA/ligand.sdf -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QDA/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QDA/protein.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_pl-rex/5QDA/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_pl-rex/5QDA/receptor.pdb -------------------------------------------------------------------------------- /006-BACE1/structures_small_model/score_DFT.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/006-BACE1/structures_small_model/score_DFT.txt -------------------------------------------------------------------------------- /007-JAK1/experimental_dG.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/experimental_dG.txt -------------------------------------------------------------------------------- /007-JAK1/score_SQM2.20.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/score_SQM2.20.txt -------------------------------------------------------------------------------- /007-JAK1/scores/GOLD_on_SQM_geo-asp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/scores/GOLD_on_SQM_geo-asp.txt -------------------------------------------------------------------------------- /007-JAK1/scores/GOLD_on_SQM_geo-chemscore.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/scores/GOLD_on_SQM_geo-chemscore.txt -------------------------------------------------------------------------------- /007-JAK1/scores/GOLD_on_SQM_geo-goldscore.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/scores/GOLD_on_SQM_geo-goldscore.txt -------------------------------------------------------------------------------- /007-JAK1/scores/GOLD_on_SQM_geo-plp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/scores/GOLD_on_SQM_geo-plp.txt -------------------------------------------------------------------------------- /007-JAK1/scores/Xscore_on_SQM_geo-HMScore.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/scores/Xscore_on_SQM_geo-HMScore.txt -------------------------------------------------------------------------------- /007-JAK1/scores/Xscore_on_SQM_geo-HPScore.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/scores/Xscore_on_SQM_geo-HPScore.txt -------------------------------------------------------------------------------- /007-JAK1/scores/Xscore_on_SQM_geo-HSScore.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/scores/Xscore_on_SQM_geo-HSScore.txt -------------------------------------------------------------------------------- /007-JAK1/scores/Xscore_on_SQM_geo-average.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/scores/Xscore_on_SQM_geo-average.txt -------------------------------------------------------------------------------- /007-JAK1/scores/ad4Zn_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/scores/ad4Zn_on_SQM_geo.txt -------------------------------------------------------------------------------- /007-JAK1/scores/glideSP-inplace_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/scores/glideSP-inplace_on_SQM_geo.txt -------------------------------------------------------------------------------- /007-JAK1/scores/glideSP-refine_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/scores/glideSP-refine_on_SQM_geo.txt -------------------------------------------------------------------------------- /007-JAK1/scores/glideXP-inplace_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/scores/glideXP-inplace_on_SQM_geo.txt -------------------------------------------------------------------------------- /007-JAK1/scores/glideXP-refine_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/scores/glideXP-refine_on_SQM_geo.txt -------------------------------------------------------------------------------- /007-JAK1/scores/nnscore2_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/scores/nnscore2_on_SQM_geo.txt -------------------------------------------------------------------------------- /007-JAK1/scores/pafnucy_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/scores/pafnucy_on_SQM_geo.txt -------------------------------------------------------------------------------- /007-JAK1/scores/plants_on_SQM_geo2-chemplp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/scores/plants_on_SQM_geo2-chemplp.txt -------------------------------------------------------------------------------- /007-JAK1/scores/plants_on_SQM_geo2-plp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/scores/plants_on_SQM_geo2-plp.txt -------------------------------------------------------------------------------- /007-JAK1/scores/rf-score-vs_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/scores/rf-score-vs_on_SQM_geo.txt -------------------------------------------------------------------------------- /007-JAK1/scores/smina-Dk_min200_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/scores/smina-Dk_min200_on_SQM_geo.txt -------------------------------------------------------------------------------- /007-JAK1/scores/vina1.2_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/scores/vina1.2_on_SQM_geo.txt -------------------------------------------------------------------------------- /007-JAK1/scores/vinaRF_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/scores/vinaRF_on_SQM_geo.txt -------------------------------------------------------------------------------- /007-JAK1/scores/vina_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/scores/vina_on_SQM_geo.txt -------------------------------------------------------------------------------- /007-JAK1/scores/vinardo_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/scores/vinardo_on_SQM_geo.txt -------------------------------------------------------------------------------- /007-JAK1/structures_crystal/4E4L.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_crystal/4E4L.sdf -------------------------------------------------------------------------------- /007-JAK1/structures_crystal/4E4N.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_crystal/4E4N.sdf -------------------------------------------------------------------------------- /007-JAK1/structures_crystal/4E5W.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_crystal/4E5W.sdf -------------------------------------------------------------------------------- /007-JAK1/structures_crystal/4EHZ.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_crystal/4EHZ.sdf -------------------------------------------------------------------------------- /007-JAK1/structures_crystal/4EI4.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_crystal/4EI4.sdf -------------------------------------------------------------------------------- /007-JAK1/structures_crystal/4FK6.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_crystal/4FK6.sdf -------------------------------------------------------------------------------- /007-JAK1/structures_crystal/4I5C.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_crystal/4I5C.sdf -------------------------------------------------------------------------------- /007-JAK1/structures_crystal/4IVB.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_crystal/4IVB.sdf -------------------------------------------------------------------------------- /007-JAK1/structures_crystal/4IVC.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_crystal/4IVC.sdf -------------------------------------------------------------------------------- /007-JAK1/structures_crystal/4IVD.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_crystal/4IVD.sdf -------------------------------------------------------------------------------- /007-JAK1/structures_crystal/4K6Z.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_crystal/4K6Z.sdf -------------------------------------------------------------------------------- /007-JAK1/structures_crystal/4K77.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_crystal/4K77.sdf -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4E4L/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4E4L/ligand.sdf -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4E4L/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4E4L/protein.pdb -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4E4L/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4E4L/receptor.pdb -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4E4N/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4E4N/ligand.sdf -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4E4N/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4E4N/protein.pdb -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4E4N/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4E4N/receptor.pdb -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4E5W/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4E5W/ligand.sdf -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4E5W/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4E5W/protein.pdb -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4E5W/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4E5W/receptor.pdb -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4EHZ/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4EHZ/ligand.sdf -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4EHZ/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4EHZ/protein.pdb -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4EHZ/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4EHZ/receptor.pdb -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4EI4/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4EI4/ligand.sdf -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4EI4/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4EI4/protein.pdb -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4EI4/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4EI4/receptor.pdb -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4FK6/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4FK6/ligand.sdf -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4FK6/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4FK6/protein.pdb -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4FK6/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4FK6/receptor.pdb -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4I5C/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4I5C/ligand.sdf -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4I5C/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4I5C/protein.pdb -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4I5C/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4I5C/receptor.pdb -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4IVB/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4IVB/ligand.sdf -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4IVB/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4IVB/protein.pdb -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4IVB/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4IVB/receptor.pdb -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4IVC/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4IVC/ligand.sdf -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4IVC/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4IVC/protein.pdb -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4IVC/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4IVC/receptor.pdb -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4IVD/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4IVD/ligand.sdf -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4IVD/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4IVD/protein.pdb -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4IVD/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4IVD/receptor.pdb -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4K6Z/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4K6Z/ligand.sdf -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4K6Z/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4K6Z/protein.pdb -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4K6Z/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4K6Z/receptor.pdb -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4K77/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4K77/ligand.sdf -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4K77/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4K77/protein.pdb -------------------------------------------------------------------------------- /007-JAK1/structures_pl-rex/4K77/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_pl-rex/4K77/receptor.pdb -------------------------------------------------------------------------------- /007-JAK1/structures_small_model/score_DFT.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/007-JAK1/structures_small_model/score_DFT.txt -------------------------------------------------------------------------------- /008-Trypsin/experimental_dG.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/experimental_dG.txt -------------------------------------------------------------------------------- /008-Trypsin/score_SQM2.20.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/score_SQM2.20.txt -------------------------------------------------------------------------------- /008-Trypsin/scores/GOLD_on_SQM_geo-asp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/scores/GOLD_on_SQM_geo-asp.txt -------------------------------------------------------------------------------- /008-Trypsin/scores/GOLD_on_SQM_geo-plp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/scores/GOLD_on_SQM_geo-plp.txt -------------------------------------------------------------------------------- /008-Trypsin/scores/ad4Zn_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/scores/ad4Zn_on_SQM_geo.txt -------------------------------------------------------------------------------- /008-Trypsin/scores/nnscore2_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/scores/nnscore2_on_SQM_geo.txt -------------------------------------------------------------------------------- /008-Trypsin/scores/pafnucy_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/scores/pafnucy_on_SQM_geo.txt -------------------------------------------------------------------------------- /008-Trypsin/scores/plants_on_SQM_geo2-plp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/scores/plants_on_SQM_geo2-plp.txt -------------------------------------------------------------------------------- /008-Trypsin/scores/rf-score-vs_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/scores/rf-score-vs_on_SQM_geo.txt -------------------------------------------------------------------------------- /008-Trypsin/scores/vina1.2_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/scores/vina1.2_on_SQM_geo.txt -------------------------------------------------------------------------------- /008-Trypsin/scores/vinaRF_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/scores/vinaRF_on_SQM_geo.txt -------------------------------------------------------------------------------- /008-Trypsin/scores/vina_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/scores/vina_on_SQM_geo.txt -------------------------------------------------------------------------------- /008-Trypsin/scores/vinardo_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/scores/vinardo_on_SQM_geo.txt -------------------------------------------------------------------------------- /008-Trypsin/structures_crystal/1K1I.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_crystal/1K1I.sdf -------------------------------------------------------------------------------- /008-Trypsin/structures_crystal/1K1J.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_crystal/1K1J.sdf -------------------------------------------------------------------------------- /008-Trypsin/structures_crystal/1K1L.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_crystal/1K1L.sdf -------------------------------------------------------------------------------- /008-Trypsin/structures_crystal/1K1M.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_crystal/1K1M.sdf -------------------------------------------------------------------------------- /008-Trypsin/structures_crystal/1K1N.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_crystal/1K1N.sdf -------------------------------------------------------------------------------- /008-Trypsin/structures_crystal/2ZHD.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_crystal/2ZHD.sdf -------------------------------------------------------------------------------- /008-Trypsin/structures_crystal/2ZQ2.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_crystal/2ZQ2.sdf -------------------------------------------------------------------------------- /008-Trypsin/structures_crystal/3LJJ.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_crystal/3LJJ.sdf -------------------------------------------------------------------------------- /008-Trypsin/structures_crystal/3LJO.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_crystal/3LJO.sdf -------------------------------------------------------------------------------- /008-Trypsin/structures_crystal/5MNG.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_crystal/5MNG.sdf -------------------------------------------------------------------------------- /008-Trypsin/structures_crystal/5MO2.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_crystal/5MO2.sdf -------------------------------------------------------------------------------- /008-Trypsin/structures_crystal/6SY3.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_crystal/6SY3.sdf -------------------------------------------------------------------------------- /008-Trypsin/structures_crystal/6T0M.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_crystal/6T0M.sdf -------------------------------------------------------------------------------- /008-Trypsin/structures_crystal/6T0P.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_crystal/6T0P.sdf -------------------------------------------------------------------------------- /008-Trypsin/structures_crystal/6T5W.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_crystal/6T5W.sdf -------------------------------------------------------------------------------- /008-Trypsin/structures_pl-rex/1K1I/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_pl-rex/1K1I/ligand.sdf -------------------------------------------------------------------------------- /008-Trypsin/structures_pl-rex/1K1I/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_pl-rex/1K1I/protein.pdb -------------------------------------------------------------------------------- /008-Trypsin/structures_pl-rex/1K1J/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_pl-rex/1K1J/ligand.sdf -------------------------------------------------------------------------------- /008-Trypsin/structures_pl-rex/1K1J/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_pl-rex/1K1J/protein.pdb -------------------------------------------------------------------------------- /008-Trypsin/structures_pl-rex/1K1L/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_pl-rex/1K1L/ligand.sdf -------------------------------------------------------------------------------- /008-Trypsin/structures_pl-rex/1K1L/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_pl-rex/1K1L/protein.pdb -------------------------------------------------------------------------------- /008-Trypsin/structures_pl-rex/1K1M/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_pl-rex/1K1M/ligand.sdf -------------------------------------------------------------------------------- /008-Trypsin/structures_pl-rex/1K1M/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_pl-rex/1K1M/protein.pdb -------------------------------------------------------------------------------- /008-Trypsin/structures_pl-rex/1K1N/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_pl-rex/1K1N/ligand.sdf -------------------------------------------------------------------------------- /008-Trypsin/structures_pl-rex/1K1N/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_pl-rex/1K1N/protein.pdb -------------------------------------------------------------------------------- /008-Trypsin/structures_pl-rex/2ZHD/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_pl-rex/2ZHD/ligand.sdf -------------------------------------------------------------------------------- /008-Trypsin/structures_pl-rex/2ZHD/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_pl-rex/2ZHD/protein.pdb -------------------------------------------------------------------------------- /008-Trypsin/structures_pl-rex/2ZQ2/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_pl-rex/2ZQ2/ligand.sdf -------------------------------------------------------------------------------- /008-Trypsin/structures_pl-rex/2ZQ2/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_pl-rex/2ZQ2/protein.pdb -------------------------------------------------------------------------------- /008-Trypsin/structures_pl-rex/3LJJ/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_pl-rex/3LJJ/ligand.sdf -------------------------------------------------------------------------------- /008-Trypsin/structures_pl-rex/3LJJ/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_pl-rex/3LJJ/protein.pdb -------------------------------------------------------------------------------- /008-Trypsin/structures_pl-rex/3LJO/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_pl-rex/3LJO/ligand.sdf -------------------------------------------------------------------------------- /008-Trypsin/structures_pl-rex/3LJO/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_pl-rex/3LJO/protein.pdb -------------------------------------------------------------------------------- /008-Trypsin/structures_pl-rex/5MNG/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_pl-rex/5MNG/ligand.sdf -------------------------------------------------------------------------------- /008-Trypsin/structures_pl-rex/5MNG/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_pl-rex/5MNG/protein.pdb -------------------------------------------------------------------------------- /008-Trypsin/structures_pl-rex/5MO2/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_pl-rex/5MO2/ligand.sdf -------------------------------------------------------------------------------- /008-Trypsin/structures_pl-rex/5MO2/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_pl-rex/5MO2/protein.pdb -------------------------------------------------------------------------------- /008-Trypsin/structures_pl-rex/6SY3/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_pl-rex/6SY3/ligand.sdf -------------------------------------------------------------------------------- /008-Trypsin/structures_pl-rex/6SY3/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_pl-rex/6SY3/protein.pdb -------------------------------------------------------------------------------- /008-Trypsin/structures_pl-rex/6T0M/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_pl-rex/6T0M/ligand.sdf -------------------------------------------------------------------------------- /008-Trypsin/structures_pl-rex/6T0M/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_pl-rex/6T0M/protein.pdb -------------------------------------------------------------------------------- /008-Trypsin/structures_pl-rex/6T0P/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_pl-rex/6T0P/ligand.sdf -------------------------------------------------------------------------------- /008-Trypsin/structures_pl-rex/6T0P/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_pl-rex/6T0P/protein.pdb -------------------------------------------------------------------------------- /008-Trypsin/structures_pl-rex/6T5W/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_pl-rex/6T5W/ligand.sdf -------------------------------------------------------------------------------- /008-Trypsin/structures_pl-rex/6T5W/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/008-Trypsin/structures_pl-rex/6T5W/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/experimental_dG.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/experimental_dG.txt -------------------------------------------------------------------------------- /009-CDK2/score_SQM2.20.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/score_SQM2.20.txt -------------------------------------------------------------------------------- /009-CDK2/scores/GOLD_on_SQM_geo-asp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/scores/GOLD_on_SQM_geo-asp.txt -------------------------------------------------------------------------------- /009-CDK2/scores/GOLD_on_SQM_geo-plp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/scores/GOLD_on_SQM_geo-plp.txt -------------------------------------------------------------------------------- /009-CDK2/scores/ad4Zn_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/scores/ad4Zn_on_SQM_geo.txt -------------------------------------------------------------------------------- /009-CDK2/scores/nnscore2_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/scores/nnscore2_on_SQM_geo.txt -------------------------------------------------------------------------------- /009-CDK2/scores/pafnucy_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/scores/pafnucy_on_SQM_geo.txt -------------------------------------------------------------------------------- /009-CDK2/scores/plants_on_SQM_geo2-plp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/scores/plants_on_SQM_geo2-plp.txt -------------------------------------------------------------------------------- /009-CDK2/scores/rf-score-vs_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/scores/rf-score-vs_on_SQM_geo.txt -------------------------------------------------------------------------------- /009-CDK2/scores/vina1.2_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/scores/vina1.2_on_SQM_geo.txt -------------------------------------------------------------------------------- /009-CDK2/scores/vinaRF_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/scores/vinaRF_on_SQM_geo.txt -------------------------------------------------------------------------------- /009-CDK2/scores/vina_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/scores/vina_on_SQM_geo.txt -------------------------------------------------------------------------------- /009-CDK2/scores/vinardo_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/scores/vinardo_on_SQM_geo.txt -------------------------------------------------------------------------------- /009-CDK2/structures_crystal/3QQK.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_crystal/3QQK.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_crystal/3QTQ.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_crystal/3QTQ.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_crystal/3QTR.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_crystal/3QTR.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_crystal/3QTS.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_crystal/3QTS.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_crystal/3QTU.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_crystal/3QTU.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_crystal/3QTW.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_crystal/3QTW.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_crystal/3QTX.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_crystal/3QTX.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_crystal/3QTZ.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_crystal/3QTZ.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_crystal/3QU0.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_crystal/3QU0.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_crystal/3QXP.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_crystal/3QXP.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_crystal/3R8U.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_crystal/3R8U.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_crystal/3R8V.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_crystal/3R8V.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_crystal/3R8Z.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_crystal/3R8Z.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_crystal/3R9D.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_crystal/3R9D.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_crystal/3R9N.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_crystal/3R9N.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_crystal/3RAH.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_crystal/3RAH.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_crystal/3RAK.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_crystal/3RAK.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_crystal/3RAL.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_crystal/3RAL.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_crystal/3RJC.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_crystal/3RJC.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_crystal/3RK5.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_crystal/3RK5.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_crystal/3RK7.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_crystal/3RK7.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_crystal/3RK9.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_crystal/3RK9.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_crystal/3RKB.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_crystal/3RKB.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_crystal/3RMF.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_crystal/3RMF.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_crystal/3RNI.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_crystal/3RNI.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_crystal/3RPV.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_crystal/3RPV.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_crystal/3RPY.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_crystal/3RPY.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_crystal/3S00.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_crystal/3S00.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_crystal/3S0O.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_crystal/3S0O.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_crystal/3S1H.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_crystal/3S1H.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_crystal/3SQQ.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_crystal/3SQQ.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3QQK/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3QQK/ligand.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3QQK/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3QQK/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3QQK/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3QQK/receptor.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3QTQ/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3QTQ/ligand.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3QTQ/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3QTQ/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3QTQ/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3QTQ/receptor.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3QTR/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3QTR/ligand.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3QTR/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3QTR/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3QTR/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3QTR/receptor.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3QTS/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3QTS/ligand.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3QTS/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3QTS/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3QTS/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3QTS/receptor.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3QTU/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3QTU/ligand.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3QTU/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3QTU/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3QTU/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3QTU/receptor.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3QTW/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3QTW/ligand.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3QTW/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3QTW/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3QTW/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3QTW/receptor.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3QTX/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3QTX/ligand.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3QTX/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3QTX/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3QTX/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3QTX/receptor.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3QTZ/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3QTZ/ligand.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3QTZ/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3QTZ/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3QTZ/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3QTZ/receptor.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3QU0/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3QU0/ligand.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3QU0/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3QU0/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3QU0/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3QU0/receptor.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3QXP/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3QXP/ligand.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3QXP/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3QXP/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3QXP/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3QXP/receptor.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3R8U/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3R8U/ligand.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3R8U/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3R8U/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3R8U/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3R8U/receptor.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3R8V/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3R8V/ligand.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3R8V/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3R8V/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3R8V/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3R8V/receptor.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3R8Z/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3R8Z/ligand.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3R8Z/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3R8Z/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3R8Z/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3R8Z/receptor.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3R9D/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3R9D/ligand.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3R9D/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3R9D/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3R9D/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3R9D/receptor.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3R9N/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3R9N/ligand.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3R9N/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3R9N/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3R9N/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3R9N/receptor.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RAH/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RAH/ligand.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RAH/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RAH/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RAH/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RAH/receptor.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RAK/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RAK/ligand.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RAK/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RAK/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RAK/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RAK/receptor.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RAL/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RAL/ligand.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RAL/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RAL/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RAL/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RAL/receptor.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RJC/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RJC/ligand.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RJC/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RJC/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RJC/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RJC/receptor.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RK5/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RK5/ligand.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RK5/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RK5/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RK5/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RK5/receptor.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RK7/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RK7/ligand.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RK7/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RK7/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RK7/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RK7/receptor.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RK9/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RK9/ligand.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RK9/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RK9/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RK9/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RK9/receptor.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RKB/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RKB/ligand.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RKB/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RKB/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RKB/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RKB/receptor.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RMF/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RMF/ligand.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RMF/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RMF/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RMF/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RMF/receptor.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RNI/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RNI/ligand.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RNI/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RNI/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RNI/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RNI/receptor.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RPV/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RPV/ligand.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RPV/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RPV/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RPV/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RPV/receptor.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RPY/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RPY/ligand.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RPY/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RPY/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3RPY/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3RPY/receptor.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3S00/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3S00/ligand.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3S00/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3S00/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3S00/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3S00/receptor.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3S0O/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3S0O/ligand.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3S0O/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3S0O/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3S0O/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3S0O/receptor.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3S1H/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3S1H/ligand.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3S1H/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3S1H/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3S1H/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3S1H/receptor.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3SQQ/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3SQQ/ligand.sdf -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3SQQ/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3SQQ/protein.pdb -------------------------------------------------------------------------------- /009-CDK2/structures_pl-rex/3SQQ/receptor.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/009-CDK2/structures_pl-rex/3SQQ/receptor.pdb -------------------------------------------------------------------------------- /010-MMP12/experimental_dG.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/experimental_dG.txt -------------------------------------------------------------------------------- /010-MMP12/score_SQM2.20.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/score_SQM2.20.txt -------------------------------------------------------------------------------- /010-MMP12/scores/GOLD_on_SQM_geo-asp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/scores/GOLD_on_SQM_geo-asp.txt -------------------------------------------------------------------------------- /010-MMP12/scores/GOLD_on_SQM_geo-plp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/scores/GOLD_on_SQM_geo-plp.txt -------------------------------------------------------------------------------- /010-MMP12/scores/ad4Zn_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/scores/ad4Zn_on_SQM_geo.txt -------------------------------------------------------------------------------- /010-MMP12/scores/nnscore2_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/scores/nnscore2_on_SQM_geo.txt -------------------------------------------------------------------------------- /010-MMP12/scores/pafnucy_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/scores/pafnucy_on_SQM_geo.txt -------------------------------------------------------------------------------- /010-MMP12/scores/plants_on_SQM_geo2-plp.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/scores/plants_on_SQM_geo2-plp.txt -------------------------------------------------------------------------------- /010-MMP12/scores/rf-score-vs_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/scores/rf-score-vs_on_SQM_geo.txt -------------------------------------------------------------------------------- /010-MMP12/scores/vina1.2_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/scores/vina1.2_on_SQM_geo.txt -------------------------------------------------------------------------------- /010-MMP12/scores/vinaRF_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/scores/vinaRF_on_SQM_geo.txt -------------------------------------------------------------------------------- /010-MMP12/scores/vina_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/scores/vina_on_SQM_geo.txt -------------------------------------------------------------------------------- /010-MMP12/scores/vinardo_on_SQM_geo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/scores/vinardo_on_SQM_geo.txt -------------------------------------------------------------------------------- /010-MMP12/structures_crystal/3EHX.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_crystal/3EHX.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_crystal/3EHY.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_crystal/3EHY.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_crystal/3F15.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_crystal/3F15.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_crystal/3F16.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_crystal/3F16.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_crystal/3F17.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_crystal/3F17.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_crystal/3F18.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_crystal/3F18.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_crystal/3F19.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_crystal/3F19.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_crystal/3F1A.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_crystal/3F1A.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_crystal/3LK8.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_crystal/3LK8.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_crystal/3N2U.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_crystal/3N2U.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_crystal/3N2V.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_crystal/3N2V.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_crystal/3NX7.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_crystal/3NX7.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_crystal/3RTS.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_crystal/3RTS.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_crystal/3RTT.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_crystal/3RTT.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_crystal/4GUY.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_crystal/4GUY.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_crystal/5LAB.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_crystal/5LAB.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_crystal/6RD0.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_crystal/6RD0.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_crystal/6RLY.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_crystal/6RLY.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/3EHX/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/3EHX/ligand.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/3EHX/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/3EHX/protein.pdb -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/3EHY/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/3EHY/ligand.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/3EHY/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/3EHY/protein.pdb -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/3F15/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/3F15/ligand.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/3F15/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/3F15/protein.pdb -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/3F16/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/3F16/ligand.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/3F16/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/3F16/protein.pdb -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/3F17/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/3F17/ligand.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/3F17/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/3F17/protein.pdb -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/3F18/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/3F18/ligand.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/3F18/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/3F18/protein.pdb -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/3F19/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/3F19/ligand.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/3F19/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/3F19/protein.pdb -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/3F1A/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/3F1A/ligand.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/3F1A/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/3F1A/protein.pdb -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/3LK8/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/3LK8/ligand.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/3LK8/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/3LK8/protein.pdb -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/3N2U/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/3N2U/ligand.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/3N2U/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/3N2U/protein.pdb -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/3N2V/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/3N2V/ligand.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/3N2V/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/3N2V/protein.pdb -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/3NX7/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/3NX7/ligand.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/3NX7/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/3NX7/protein.pdb -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/3RTS/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/3RTS/ligand.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/3RTS/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/3RTS/protein.pdb -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/3RTT/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/3RTT/ligand.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/3RTT/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/3RTT/protein.pdb -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/4GUY/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/4GUY/ligand.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/4GUY/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/4GUY/protein.pdb -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/5LAB/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/5LAB/ligand.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/5LAB/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/5LAB/protein.pdb -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/6RD0/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/6RD0/ligand.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/6RD0/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/6RD0/protein.pdb -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/6RLY/ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/6RLY/ligand.sdf -------------------------------------------------------------------------------- /010-MMP12/structures_pl-rex/6RLY/protein.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/010-MMP12/structures_pl-rex/6RLY/protein.pdb -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/README.md -------------------------------------------------------------------------------- /ff/protein_and_cofactor/BCB.frcmod: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/ff/protein_and_cofactor/BCB.frcmod -------------------------------------------------------------------------------- /ff/protein_and_cofactor/BCB.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/ff/protein_and_cofactor/BCB.in -------------------------------------------------------------------------------- /ff/protein_and_cofactor/BCC.frcmod: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/ff/protein_and_cofactor/BCC.frcmod -------------------------------------------------------------------------------- /ff/protein_and_cofactor/BCC.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/ff/protein_and_cofactor/BCC.in -------------------------------------------------------------------------------- /ff/protein_and_cofactor/BCG.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/ff/protein_and_cofactor/BCG.in -------------------------------------------------------------------------------- /ff/protein_and_cofactor/BNC.frcmod: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/ff/protein_and_cofactor/BNC.frcmod -------------------------------------------------------------------------------- /ff/protein_and_cofactor/BNC.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/ff/protein_and_cofactor/BNC.in -------------------------------------------------------------------------------- /ff/protein_and_cofactor/NAP.mol2: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/ff/protein_and_cofactor/NAP.mol2 -------------------------------------------------------------------------------- /ff/protein_and_cofactor/SEM.prep: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/ff/protein_and_cofactor/SEM.prep -------------------------------------------------------------------------------- /ff/protein_and_cofactor/frcmod.NAP: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/ff/protein_and_cofactor/frcmod.NAP -------------------------------------------------------------------------------- /other_results/SQM2.20_score_components.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/other_results/SQM2.20_score_components.txt -------------------------------------------------------------------------------- /other_results/dG_int_PM6-D3H4X_COSMO.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/other_results/dG_int_PM6-D3H4X_COSMO.txt -------------------------------------------------------------------------------- /receptor_charge_pl-rex.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/receptor_charge_pl-rex.txt -------------------------------------------------------------------------------- /receptor_charge_small_model.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Honza-R/PL-REX/HEAD/receptor_charge_small_model.txt --------------------------------------------------------------------------------