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
71686 CC(C)C(O)CO TargetDiff 1RS9
71687 Oc1cccc(O)c1O TargetDiff 1RS9
71688 CC1CCCNC(=N)C1=N TargetDiff 1RS9
71689 COc1cc2c(nn1)C(=O)C(O)C1C(O)CC(OC2C(=O)O)C1O TargetDiff 1RS9
71690 CC1OCC2CC3(O)NC(=O)C(O)C(CO)C3C(C)C(C)(O)C21 TargetDiff 1RS9
71691 OC1OC2SCC2(O)C(O)C1O TargetDiff 1RS9
71692 CC(O)C(O)C(=O)O TargetDiff 1RS9
71693 N=C1NC(=S)c2ccncc21 TargetDiff 1RS9
71694 CC1COC(=O)C1O TargetDiff 1RS9
71695 NC(CC(=O)O)C(=O)O TargetDiff 1RS9
71696 Nc1cc(O)ccc1C(=O)O TargetDiff 1RS9
71697 OCC1C(O)C(O)C(=S)C(O)C1O TargetDiff 1RS9
71698 OC1CC2CCC(C2)C1O TargetDiff 1RS9
71699 CC(CCO)C1COC(C)(O)C(O)C(O)C1O TargetDiff 1RS9
71700 ONC1C(C(=S)S)C=CC(O)C1O TargetDiff 1RS9

71686 to 71700 of 73725 items. Total 4915 pages.