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
4306 Cc1cc(O)cc(C2CCc3c(cc(O)c4c3OCC(O)C4)C(O)C(N)CC2)c1 AlphaDrug 4RV4
4307 Cc1cc(O)cc(C2CCC(N)C(O)c3cc(O)cc(O)c3CC2O)c1 AlphaDrug 4RV4
4308 Cc1cc(O)cc(C2CCC(N)C(O)c3cc(O)cc(NS(=O)(=O)c4ccccc4)c3C2)c1 AlphaDrug 4RV4
4309 Cc1cc(O)cc(C2CCC(N)C(O)c3cc(O)cc(O)c3CC(O)CO2)c1 AlphaDrug 4RV4
4310 Cc1cc(O)cc(C2CCC(N)C(O)c3cc(O)c(O)cc3CC(N)C(=O)N2C2CCCCC2)c1 AlphaDrug 4RV4
4311 Cc1cc(O)cc(C2CCC(N)C(O)c3cc(O)c(O)c(O)c3C2)c1 AlphaDrug 4RV4
4312 Cc1cc(O)cc(C(O)CN2CCC3(CCCC(O)C3)Oc3ccc(C(F)(F)F)cc3C2)c1 AlphaDrug 4RV4
4313 Cc1cc(O)cc(C(O)CCCC2CC(O)COc3cccc(O)c3CC(O)CO2)c1 AlphaDrug 4RV4
4314 CC(O)C(O)c1cc(C2CCCCC2)cc(O)c1OCC(O)C(O)c1cccc(O)c1 AlphaDrug 4RV4
4315 Cc1cc(O)cc(C2CCc3c(cc(O)c4c3CCCC=C4)C(O)C(N)CC2)c1 AlphaDrug 4RV4
4316 CC(O)C(O)c1cc(-c2cc(OCC3CCCCC3)cc(C3CCC(O)c4ccc(O)cc4C3)c2)cc(O)c1O AlphaDrug 4RV4
4317 Cc1cc(O)cc(C(O)CN2CCC3(CCCC(O)C3)Oc3ccc(C(=O)O)cc32)c1 AlphaDrug 4RV4
4318 CC(O)C(O)c1cc(-c2ccc(S(=O)(=O)N3CCC(N4CCCCCCCCCCCCCCCCCCCCCC(=N)NC4=O)CC3)cc2)cc(O)c1O AlphaDrug 4RV4
4319 Cc1cc(O)cc(C2CCC(N)C(O)c3cc(O)c(O)cc3CCCN2C(=O)CO)c1 AlphaDrug 4RV4
4320 CC(O)C(O)c1cc(-c2cc(OC3CCCCC3)cc(C3CCCC3O)c2)cc(O)c1O AlphaDrug 4RV4

4306 to 4320 of 73725 items. Total 4915 pages.