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
31621 CN1Cc2c(cccc2C(=O)O)CC1O Pocket2Mol 3B6H
31622 C1=Nc2ccccc2C1 Pocket2Mol 3B6H
31623 NC(=O)c1cccc(-n2cnnc2)c1 Pocket2Mol 3B6H
31624 Oc1ccc(C2=CN=NC2)cc1 Pocket2Mol 3B6H
31625 COCc1cc(-c2cocc2O)ccc1O Pocket2Mol 3B6H
31626 CNC(=O)c1cccc2c1C(C)CC(C)=C2 Pocket2Mol 3B6H
31627 c1ccc2ccccc2c1 Pocket2Mol 3B6H
31628 CCCNC(=O)c1ncccc1O Pocket2Mol 3B6H
31629 CC1=CC(C(=O)O)C(=O)C(=O)O1 Pocket2Mol 3B6H
31630 C1=CC=C2C(=CC=C3C=CC=CC32)C=1 Pocket2Mol 3B6H
31631 O=C(O)C(O)c1ccccc1 Pocket2Mol 3B6H
31632 COc1cc(O)cc(-c2c[nH]n(C)c2=O)c1 Pocket2Mol 3B6H
31633 CC1=CC(C)=C2N=CC=C2C1=O Pocket2Mol 3B6H
31634 O=C1c2ccccc2NC2CCCCN12 Pocket2Mol 3B6H
31635 O=C1c2ccccc2NC2CCCN12 Pocket2Mol 3B6H

31621 to 31635 of 73725 items. Total 4915 pages.