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
42106 Cn1[nH]c(N)c(-c2ccc3cnc(-c4nc(CCO)cn4C=O)nc3c2)c1=O Pocket2Mol 6BM6
42107 Cn1[nH]c(N)c(-c2ccc3cnc(-c4nc(CCN)cn4CO)nc3c2)c1=O Pocket2Mol 6BM6
42108 Cc1cnc2c3ccc(C(=O)O)cc3n(C)c(=O)n12 Pocket2Mol 6BM6
42109 Nc1ncc2cccnc2n1 Pocket2Mol 5NLK
42110 Nc1ccc2cccnc2n1 Pocket2Mol 5NLK
42111 Nc1ccc2c(n1)C(O)CCC2 Pocket2Mol 5NLK
42112 NC1=NC=NC2=NC=CC12 Pocket2Mol 5NLK
42113 O=C(O)Cn1cnc2c1C=C=C1C2=NCC2=C1Nc1ccccc1C2 Pocket2Mol 5OOT
42114 Nc1nc2c([nH]1)C=C=C1C2=NCC2=C1Cc1cnncc1C2 Pocket2Mol 5OOT
42115 O=C(O)Cn1cnc2c1C=C=C1C2=NCC2=C1Cc1cnccc1C2 Pocket2Mol 5OOT
42116 O=C(O)Cn1cnc2c1C=C=C1C2=NCC2=C1Nc1cnccc1C2 Pocket2Mol 5OOT
42117 CC(C)(C)n1cnc2c1C=C=C1C2=NCC2=C1Cc1cnccc1C2 Pocket2Mol 5OOT
42118 NC1=NC2=C(C=C=C3C2=NCC2=C3Cc3cnncc3C2)C1 Pocket2Mol 5OOT
42119 CC(=O)n1cnc2c1C=C=C1C2=NCC2=C1Cc1ccc(O)cc1C2 Pocket2Mol 5OOT
42120 CC(=O)n1cnc2c1C=C=C1C2=NCC2=C1Nc1ccc(O)cc1C2 Pocket2Mol 5OOT

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