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
46861 CC1=CN=CCO1 Pocket2Mol 3PNM
46862 O=C(O)NCO Pocket2Mol 3PNM
46863 O=C(O)C(=O)NO Pocket2Mol 3PNM
46864 O=CCC(=O)O Pocket2Mol 3PNM
46865 O=C1C=CCO1 Pocket2Mol 3PNM
46866 CC(=O)OCO Pocket2Mol 3PNM
46867 CC(=O)OC(=O)O Pocket2Mol 3PNM
46868 O=C1COCCO1 Pocket2Mol 3PNM
46869 O=[N+]([O-])CCO Pocket2Mol 3PNM
46870 O=C1CC=CN1 Pocket2Mol 3PNM
46871 O=C(O)C(=O)CO Pocket2Mol 3PNM
46872 CC(=O)OC(N)=O Pocket2Mol 3PNM
46873 CC(=O)OC(O)O Pocket2Mol 3PNM
46874 CC1=COC(C)O1 Pocket2Mol 3PNM
46875 CCC(=O)N(O)O Pocket2Mol 3PNM

46861 to 46875 of 73725 items. Total 4915 pages.