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
72166 CC(=O)CCC(O)C(O)(C(O)C(O)C(O)CCOCC(=O)O)N1C=CC(F)=CC1 TargetDiff 4P6P
72167 O=P(O)(OO)C1CCC2(O)C(CO)OC1C2O TargetDiff 4P6P
72168 NC(=O)C1C(O)C(O)C(O)C(O)(NO)C2C(O)C(NO)OC2(O)C1O TargetDiff 4P6P
72169 O=C1NCCC1C1C(O)C2CC1(O)C(O)C(C(=O)O)C2F TargetDiff 4P6P
72170 O=C1NC(=O)C2C3OCC3(O)C(O)(CO)C2C(O)C(O)C1O TargetDiff 4P6P
72171 O=C(O)CCC(O)(O)C(O)C1OC(=O)C2(O)CNCC2C(O)C1O TargetDiff 4P6P
72172 N=C1C(O)CC(P(=O)(O)O)C12CNC(CN)C2 TargetDiff 4P6P
72173 CC1C(NO)=C(O)C2OC(O)(C(O)C(O)OP(=O)(O)O)C(O)C(O)CC2C1C TargetDiff 4P6P
72174 CC1OC(C(O)C(O)(CC(O)CO)C(=O)O)C(O)C(O)C1NO TargetDiff 4P6P
72175 CCC(O)(O)C1CC(=O)N(C)C(F)CCC1(O)C(O)P(=O)(O)O TargetDiff 4P6P
72176 CCC(=O)OC1CC(O)C1C(O)(O)C(CO)C(O)CC(C(=O)O)C(=O)O TargetDiff 4P6P
72177 O=C(O)C1OC(=O)C2(O)C(O)C(O)COC2C1C(O)CO TargetDiff 4P6P
72178 O=C(O)C(O)C(O)C(CO)CO TargetDiff 4P6P
72179 O=C(O)C1CCC(OP(=O)(O)O)CC1 TargetDiff 5YFS
72180 O=P(O)(O)OC1CC(O)(CCC(O)C2=CC=CC=CC2O)C(O)C1O TargetDiff 5YFS

72166 to 72180 of 73725 items. Total 4915 pages.