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
31546 COc1cc(Cn2nncc2N)ccc1O Pocket2Mol 3B6H
31547 Cc1cnccc1-c1cccc(C(=O)O)c1 Pocket2Mol 3B6H
31548 CN1CCNc2cccc3cc(O)cc1c23 Pocket2Mol 3B6H
31549 COc1ccc(C(=O)O)cc1 Pocket2Mol 3B6H
31550 Oc1ccc2cc(O)ccc2c1 Pocket2Mol 3B6H
31551 CC(=O)Nc1cccc(C2(C)C=CN=N2)c1 Pocket2Mol 3B6H
31552 C1=Nc2ccccc2C2CNCN12 Pocket2Mol 3B6H
31553 COc1cccc(-c2ccncc2)c1 Pocket2Mol 3B6H
31554 Cc1cc2c(nc1C)CC(C(=O)O)NC2=O Pocket2Mol 3B6H
31555 Cc1cc2c(=O)[nH]c(C=CO)cc2nc1C Pocket2Mol 3B6H
31556 CNC(=O)c1cc(O)cc(OC)c1 Pocket2Mol 3B6H
31557 Oc1cccc2ccccc12 Pocket2Mol 3B6H
31558 Cc1cccc2c(O)cccc12 Pocket2Mol 3B6H
31559 Cc1cncc2c(O)cccc12 Pocket2Mol 3B6H
31560 CN(O)Cc1ccc(O)cc1 Pocket2Mol 3B6H

31546 to 31560 of 73725 items. Total 4915 pages.