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
2506 CC(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccc(-c2cc(Cc3ccccc3)n[nH]2)cc1)C(=O)O AlphaDrug 5J82
2507 CC(C)(CCc1c[nH]c2ccccc12)C1CCCN1Cc1ccc(-c2cc(-c3ccccc3)ccc2OCCCOc2cncnc2)cc1 AlphaDrug 5J82
2508 CC(C)Oc1cc(-c2cncc(C(=O)O)c2)ccc1C(C)(C)C AlphaDrug 5J82
2509 COc1ccc(-c2cc(CCC(O)C(=O)O)ccc2C(=O)NC(Cc2ccccc2)C(=O)O)cc1 AlphaDrug 5J82
2510 CC(C)(C)c1cc2c(cc1O)C(=O)C(C(=O)N1CCC(c3ccc(C(=O)O)cc3)CC1)CC2 AlphaDrug 5J82
2511 COc1ccc(S(=O)(=O)Nc2ccc(COc3cc(-c4ccoc4)nc4cc(OC)ccc34)cc2)cc1 AlphaDrug 4C1Y
2512 COc1ccc(S(=O)(=O)Nc2ccc(COc3cc(C(=O)O)nc4cc(OC)ccc34)cc2)cc1 AlphaDrug 4C1Y
2513 COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC3CCN(CC(=O)O)CC3)cc2)cc1 AlphaDrug 4C1Y
2514 COc1ccc(S(=O)(=O)Nc2ccc(C(O)CN3CCC(N(C)C)CC3)cc2)cc1 AlphaDrug 4C1Y
2515 COc1ccc(S(=O)(=O)Nc2ccc(COc3cc(C(=O)O)nc4cc(C#N)ccc34)cc2)cc1 AlphaDrug 4C1Y
2516 COc1ccc(S(=O)(=O)Nc2ccc(COc3cc(N4CCOCC4)nc4[nH]c(=O)[nH]c34)cc2)cc1 AlphaDrug 4C1Y
2517 CS(=O)(=O)Nc1ccc(-c2ccc3cc(OCc4ccc(F)cc4)ccc3c2)cc1 AlphaDrug 4C1Y
2518 COc1ccc(S(=O)(=O)Nc2ccc(COc3cc(C4CCCCC4)nc4[nH]c(=O)[nH]c34)cc2)cc1 AlphaDrug 4C1Y
2519 COc1ccc(S(=O)(=O)Nc2ccc(COc3cc(N4CCC4)nc4cc(OC)c(OC)cc34)cc2)cc1 AlphaDrug 4C1Y
2520 COc1ccc(S(=O)(=O)Nc2ccc(COc3cc(C4CCC4)nc4cc(OC)ccc34)cc2)cc1 AlphaDrug 4C1Y

2506 to 2520 of 73725 items. Total 4915 pages.