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
39796 OC1=NC=CC1c1ccccc1 Pocket2Mol 4TQR
39797 O=C1N=Nc2cc(CO)ccc21 Pocket2Mol 4TQR
39798 CN1CC2(CCNC2=O)NC1=O Pocket2Mol 4TQR
39799 NC(=O)c1cc2ccccn2n1 Pocket2Mol 4TQR
39800 O=C1N=C=Nc2ccccc21 Pocket2Mol 4TQR
39801 Nc1ccnc2ccccc12 Pocket2Mol 4TQR
39802 O=c1[nH]c(=O)c2ccccc2[nH]1 Pocket2Mol 4TQR
39803 O=C1CCCO1 Pocket2Mol 4TQR
39804 O=C(O)N1CC2=CCN=C2C=N1 Pocket2Mol 4TQR
39805 Nc1ncnc2cccnc12 Pocket2Mol 4TQR
39806 Cc1cccc2ncccc12 Pocket2Mol 4TQR
39807 O=c1ccc2ccccc2[nH]1 Pocket2Mol 4TQR
39808 O=C1Cc2c(O)cccc2O1 Pocket2Mol 4TQR
39809 O=C(O)c1cc2ccccc2o1 Pocket2Mol 4TQR
39810 O=CC1=CC2COCCN2C1O Pocket2Mol 4TQR

39796 to 39810 of 73725 items. Total 4915 pages.