Introduction


We evaluated the molecular generation methods and generated molecules using PoseBusters[paper]. Considering that PoseBusters is also suitable for evaluating molecular docking methods, we only retained indicators that may have reference significance in molecular generation and displayed all evaluation results on this page.

Section 1: An Overview of PoseBusters


Section 2: PoseBusters Filter Waterfall


The moleculars that cannot be Kekuleized have been excluded.

Section 3: Detailed Test Result Search


id smiles method pdb id PB valid mol pred loaded mol true loaded mol cond loaded sanitization all atoms connected bond lengths bond angles internal steric clash aromatic ring flatness double bond flatness internal energy protein ligand maximum distance minimum distance to protein minimum distance to organic cofactors minimum distance to inorganic cofactors minimum distance to waters volume overlap with protein volume overlap with organic cofactors volume overlap with inorganic cofactors volume overlap with waters
2476 CN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)CC1 AlphaDrug 5OP4
2477 Cc1cc(C)n(C)c1N1CCN(c2nc(-c3ccc(C(=O)NC4CC4)cc3)no2)CC1 AlphaDrug 5OP4
2478 CC1=CC=C(c2ccccc2)N(C(=O)C(CC(=O)O)NC(=O)C2CCCN(c3ccc(C(F)(F)F)cc3)C2)C(N)=N1 AlphaDrug 5OP4
2479 Cc1c(-c2ccc(-c3cccc(C(F)(F)F)c3)cc2)noc1NC(=O)NC1CCCN(C(=O)C(F)F)C1 AlphaDrug 5OP4
2480 O=C(NC1CCCCC1)c1ccc(-c2ccc(NC(=O)C34CC3(O)O4)cc2)cc1 AlphaDrug 5OP4
2481 Cc1cc(-c2cc(-c3ccccc3)nn2-c2ccc(C(C)(C)C)cc2)cc2cnccc12 AlphaDrug 4PV5
2482 CC(C)(C)c1ccc(-n2nc(-c3cccc4ccccc34)cc2-c2ccc3ccccc3c2)cc1 AlphaDrug 4PV5
2483 CC(C)(C)c1ccc(-n2nc(C(=O)O)c(-c3ccccc3)c2-c2ccccc2)cc1 AlphaDrug 4PV5
2484 CC(C)(C)c1ccc(-n2nc(C3CCC(CC(=O)O)CC3)cc2-c2cccnc2)cc1 AlphaDrug 4PV5
2485 Cc1[nH]c2cc(C(=O)c3ccc(O)cc3)ccc2c1C(=O)NC(C)(C)C AlphaDrug 4PV5
2486 CC(C)(C)c1ccc(-n2nc(-c3ccncc3)cc2-c2ccc3ccccc3c2)cc1 AlphaDrug 4PV5
2487 CC(C)(C)c1ccc(-n2nc(-c3cccc4ccccc34)cc2-c2ccc3ccccc3c2)cc1 AlphaDrug 4PV5
2488 CC(C)(C)c1ccc(-n2[nH]cc2-c2cc(-c3ccccc3)ccc2O)cc1 AlphaDrug 4PV5
2489 CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3cccc4ccccc34)cc2)cc1 AlphaDrug 4PV5
2490 Cc1[nH]c2cc(F)ccc2c1C(=O)NC(C(=O)NC1CCCCC1NC(=O)Nc1ccc(C(F)(F)F)nc1)C(C)(C)C AlphaDrug 4PV5

2476 to 2490 of 73725 items. Total 4915 pages.