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
4276 CN1CCN(c2ccc(C(=O)NC3Cc4ccccc4C3)cc2)CC1 AlphaDrug 6Q54
4277 CN1CCN(c2cccc(CNC(=O)c3cc(-c4ccccc4)on3)c2)CC1 AlphaDrug 6Q54
4278 CN1CCN(c2ccnc(Nc3cccc(N4CCN(c5ccccc5)CC4)c3)c2)CC1 AlphaDrug 6Q54
4279 Cc1cc(O)cc(C(O)CN2CCC3(CCCCC3)Oc3cccc(OCC(=O)O)c3C2)c1 AlphaDrug 4RV4
4280 Cc1cc(O)cc(C2CCC(N)C(O)c3cc(O)ccc3OC(O)CO2)c1 AlphaDrug 4RV4
4281 CC(O)C(O)c1cc(-c2cc(OCC3CCCC(N)C3)cc(C(F)(F)F)c2)cc(O)c1O AlphaDrug 4RV4
4282 CC(O)C(O)c1cc(-c2cc(C3CCCCC3)cc(OCC(=O)O)c2O)cc(O)c1O AlphaDrug 4RV4
4283 Cc1cc(O)cc(C(O)CN2CCC3(CCCCC3)OC(O)c3ccc(O)cc32)c1 AlphaDrug 4RV4
4284 Cc1cc(O)cc(F)c1CC1CC2CN(C)C(=O)CC2N(C)C(=O)CC(O)C2=CCCN(C2)C(=O)C(=O)CC(N)C(=O)N1 AlphaDrug 4RV4
4285 CC(O)C(O)c1ccc(O)cc1CC1CCC(N)C2(CCCC2)OC(=O)CCCN1 AlphaDrug 4RV4
4286 CC(O)C(O)c1cc(-c2ccc(C3CCCCC3)cc2)cc(O)c1OCC(O)c1cccc(O)c1 AlphaDrug 4RV4
4287 Cc1cc(O)cc(C2CCc3c(CC(C)(C)O)cc(O)cc3C(O)C(N)CC2)c1 AlphaDrug 4RV4
4288 Cc1cc(O)cc(C2CCc3c(cc(O)c4c3OC(C)(C)C4)C(O)C(N)CC2)c1 AlphaDrug 4RV4
4289 Cc1cc(O)cc(C2CCC(N)C(O)c3cc(O)c4c(c3N2)CC(O)CC4)c1 AlphaDrug 4RV4
4290 Cc1cc(O)cc(C(O)C2CCC(O)C(O)c3ccc(O)cc3CC2O)c1 AlphaDrug 4RV4

4276 to 4290 of 73725 items. Total 4915 pages.