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
9331 COc1ccc(-c2cc3c(-c4ccc(C(=O)NC5CC5)cc4)n[nH]c3cc2C)cc1 AlphaDrug 6NDL
9332 COc1ccc(-c2cc3c(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)n[nH]c3c(=O)n2C)cc1 AlphaDrug 6NDL
9333 COc1ccc(-c2cc3c(-c4ccc(C(=O)O)cc4)n[nH]c3c(=O)n2CC(C)(C)C)cc1 AlphaDrug 6NDL
9334 COc1ccc(-c2cc3c(-c4ccc(C(=O)O)cc4)n[nH]c3c(=O)n2C)cc1 AlphaDrug 6NDL
9335 COc1ccc(-c2cc3c(-c4cc(Cl)ccc4OC)n[nH]c3c(=O)n2C)cc1 AlphaDrug 6NDL
9336 COc1ccc(CN2CCN(c3nc(C(=O)NC4CC(c5cccc(Cl)c5)C4)nc4ccccc34)CC2)cc1OC AlphaDrug 6ARN
9337 CCc1c(Cl)cc2c(C(=O)NCC3CCN(C(=O)NCc4ccc5ccccc5n4)CC3)noc2c1Cl AlphaDrug 6ARN
9338 COc1ccc(CN2CCN(c3nc(N(C)C(=O)C4CCN4C(=O)c4ccccc4)nc4ccccc34)CC2)cc1OC AlphaDrug 6ARN
9339 COc1ccc(CN2CCN(c3nc(N(C)C(=O)C4CCc5ccc(C(F)(F)F)cc54)nc4ccccc34)CC2)cc1 AlphaDrug 6ARN
9340 COc1ccc(CN2CCN(c3nc(C(=O)NC4CC(O)C(c5cccc(Cl)c5)C4)nc4ccccc34)CC2)cc1OC AlphaDrug 6ARN
9341 COc1ccc(CN2CCN(c3nc(-c4c(F)cc(Cl)cc4Cl)no3)CC2)cc1C(=O)NC1CCC(C(=O)O)CC1 AlphaDrug 6ARN
9342 COc1ccc(CN2CCN(c3nc(N(C)C(=O)C4CCc5ccccc54)nc4ccccc34)CC2)cc1OC AlphaDrug 6ARN
9343 COc1ccc(CN2CCN(c3nc(N(C)C(=O)C4CCc5ccccc54)nc4ccccc34)CC2)cc1OC AlphaDrug 6ARN
9344 COc1ccc(CN2CCN(c3nc(N(C)C(=O)C4CCc5ccccc54)nc4ccccc34)CC2)cc1O AlphaDrug 6ARN
9345 CO/C1=C/C=C(/c2cccc3ccccc23)CN2CCN(CC2)c2nc(nc3ccccc23)N(C(=O)O)C1=O AlphaDrug 6ARN

9331 to 9345 of 73725 items. Total 4915 pages.