├── LICENSE ├── README.md ├── cdk8 ├── 5hnb-chainA-prepared.pdb ├── README.md ├── ligands.sdf ├── results_20ns.csv ├── results_5ns.csv ├── results_edges_20ns.csv ├── results_edges_5ns.csv ├── results_glide_dock.csv ├── results_glide_score_inplace.csv └── results_prime.csv ├── cmet ├── 4r1y_prepared.pdb ├── README.md ├── ligands.sdf ├── results_20ns.csv ├── results_5ns.csv ├── results_edges_20ns.csv ├── results_edges_5ns.csv ├── results_glide_dock.csv ├── results_glide_score_inplace.csv └── results_prime.csv ├── eg5 ├── 3l9h_prepared.pdb ├── README.md ├── ligands.sdf ├── results_20ns.csv ├── results_5ns.csv ├── results_edges_20ns.csv ├── results_edges_5ns.csv ├── results_glide_dock.csv ├── results_glide_score_inplace.csv └── results_prime.csv ├── eg5_alternativeloop ├── 3l9h_prepared.pdb ├── README.md ├── ligands.sdf └── results_5ns.csv ├── hif2a-jmc2023 ├── README.md ├── hif2a_8ck3_prepared.pdb ├── ligands.sdf ├── results_20ns.csv ├── results_5ns.csv ├── results_edges_20ns.csv └── results_edges_5ns.csv ├── hif2a ├── 5tbm_prepared.pdb ├── README.md ├── ligands.sdf ├── results_20ns.csv ├── results_5ns.csv ├── results_edges_20ns.csv ├── results_edges_5ns.csv ├── results_glide_dock.csv ├── results_glide_score_inplace.csv └── results_prime.csv ├── pfkfb3 ├── 6hvi_prepared.pdb ├── README.md ├── ligands.sdf ├── results_20ns.csv ├── results_5ns.csv ├── results_edges_20ns.csv ├── results_edges_5ns.csv ├── results_glide_dock.csv ├── results_glide_score_inplace.csv └── results_prime.csv ├── shp2 ├── 5ehr_prepared.pdb ├── README.md ├── ligands.sdf ├── results_20ns.csv ├── results_5ns.csv ├── results_edges_20ns.csv ├── results_edges_5ns.csv ├── results_glide_dock.csv ├── results_glide_score_inplace.csv └── results_prime.csv ├── syk ├── 4pv0-prepared.pdb ├── READMD.md ├── ligands.sdf ├── results_20ns.csv ├── results_5ns.csv ├── results_edges_20ns.csv ├── results_edges_5ns.csv ├── results_glide_dock.csv ├── results_glide_score_inplace.csv └── results_prime.csv └── tnks2 ├── 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