├── 2v3r.pdb ├── 3D-MCTS.py ├── README.md ├── frags └── fragments.txt ├── gnina └── tmp ├── init ├── 1.pdbqt ├── 1.sdf ├── 2.pdbqt ├── 2.sdf ├── 3.pdbqt ├── 3.sdf └── tmp ├── ligand.sdf ├── method.jpg ├── pocket.pdb ├── pocket.sdf └── prepare_building_blocks.py /2v3r.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Brian-hongyan/3D-MCTS/HEAD/2v3r.pdb -------------------------------------------------------------------------------- /3D-MCTS.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Brian-hongyan/3D-MCTS/HEAD/3D-MCTS.py -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Brian-hongyan/3D-MCTS/HEAD/README.md -------------------------------------------------------------------------------- /frags/fragments.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Brian-hongyan/3D-MCTS/HEAD/frags/fragments.txt -------------------------------------------------------------------------------- /gnina/tmp: -------------------------------------------------------------------------------- 1 | 2 | -------------------------------------------------------------------------------- /init/1.pdbqt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Brian-hongyan/3D-MCTS/HEAD/init/1.pdbqt -------------------------------------------------------------------------------- /init/1.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Brian-hongyan/3D-MCTS/HEAD/init/1.sdf -------------------------------------------------------------------------------- /init/2.pdbqt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Brian-hongyan/3D-MCTS/HEAD/init/2.pdbqt -------------------------------------------------------------------------------- /init/2.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Brian-hongyan/3D-MCTS/HEAD/init/2.sdf -------------------------------------------------------------------------------- /init/3.pdbqt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Brian-hongyan/3D-MCTS/HEAD/init/3.pdbqt -------------------------------------------------------------------------------- /init/3.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Brian-hongyan/3D-MCTS/HEAD/init/3.sdf -------------------------------------------------------------------------------- /init/tmp: -------------------------------------------------------------------------------- 1 | 2 | -------------------------------------------------------------------------------- /ligand.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Brian-hongyan/3D-MCTS/HEAD/ligand.sdf -------------------------------------------------------------------------------- /method.jpg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Brian-hongyan/3D-MCTS/HEAD/method.jpg -------------------------------------------------------------------------------- /pocket.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Brian-hongyan/3D-MCTS/HEAD/pocket.pdb -------------------------------------------------------------------------------- /pocket.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Brian-hongyan/3D-MCTS/HEAD/pocket.sdf -------------------------------------------------------------------------------- /prepare_building_blocks.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Brian-hongyan/3D-MCTS/HEAD/prepare_building_blocks.py --------------------------------------------------------------------------------