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
2491 COc1cc(NC(=O)N2CCCC2C(=O)Nc2ccccc2)ccc1C(=O)NCc1ccccc1 AlphaDrug 5ORV
2492 O=C(NCc1ccccc1)c1ccc(C(=O)Nc2ccc(-c3ccccc3)nc2)cc1 AlphaDrug 5ORV
2493 O=C(Nc1ccc(C(=O)O)cc1)Nc1ccc(-c2ccccc2)cc1 AlphaDrug 5ORV
2494 COc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1 AlphaDrug 5ORV
2495 COc1cc2ccc(C(=O)NCc3ccc(-c4ccc(F)cc4)cc3)cc2cc1OC AlphaDrug 5ORV
2496 COc1cccc(CNC(=O)c2ccc(-c3ccccc3)cc2)c1 AlphaDrug 5ORV
2497 COc1cc(-c2ccc(F)cc2)ccc1C(=O)NC(C)Cc1ccccc1 AlphaDrug 5ORV
2498 COc1cc2nc(C(=O)NCc3cccc(-c4ccccc4)c3)ccc2cc1-c1ccc(O)cc1 AlphaDrug 5ORV
2499 Cc1sc(C(=O)Nc2ccc(Cl)c(-c3ccc(C(=O)N4CCC(N5CCCCC5)CC4)cc3)c2)nc1C(C)(C)C AlphaDrug 5ORV
2500 COCC(=O)N1CCC(C(=O)c2ccc(N(C)Cc3ccc(-c4ccc(C#N)cc4)cc3)cc2)CC1 AlphaDrug 5ORV
2501 CC(C)(O)CCC(=O)NCCCc1ccc2c(c1)oc1ccc(Cl)cc12 AlphaDrug 5J82
2502 CC(C)(C)c1nnc(-c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)o1 AlphaDrug 5J82
2503 CC(C)(C)c1ccc(-c2cc(-c3ccccc3)cnc2OCc2ccc(-c3ccccc3)cc2)cc1 AlphaDrug 5J82
2504 CC(C)(C)OC(=O)NC(Cc1ccc(-c2cccc(CCC(=O)NO)c2)cc1)C(=O)O AlphaDrug 5J82
2505 CC(CC/C=N/c1c2c(nc3ccccc13)CCCC2)Cc1ccc(-c2ccccc2)cc1 AlphaDrug 5J82

2491 to 2505 of 73725 items. Total 4915 pages.