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
4246 CCC(CC(=O)N1CCC(NC(=O)c2cc(Cl)cc(-c3cccc(C(F)(F)F)c3)c2)CC1)c1cccc(N)c1 AlphaDrug 6G2B
4247 CC1CCCC(NC(=O)c2ccc(-c3cccc(-c4cccc(-c5cccc(C(F)(F)F)c5)c4)c3)cc2)C1 AlphaDrug 6G2B
4248 CCC(CC(=O)N1CCC(NC(=O)c2ccccc2Oc2ccc(C(F)(F)F)cc2)CC1)c1cccc(N)c1 AlphaDrug 6G2B
4249 CCC(C(=O)N1CCN(C)CC1)c1cccc(-c2ccc(-c3cccc(C(=O)O)c3)cc2)c1 AlphaDrug 6G2B
4250 CCC(CC(=O)N1CCC(Oc2cccc(-c3cccc(-c4cccc(C(F)(F)F)c4)c3)c2)CC1)C(=O)NC(=O)c1ccccc1 AlphaDrug 6G2B
4251 O=C(Nc1ccc(Cl)cc1C(=O)O)c1cc2c(C3CC3)cccc2[nH]1 AlphaDrug 5CJ6
4252 O=C(O)c1cc(Cl)ccc1-c1ccc(N2CCCC2)cn1 AlphaDrug 5CJ6
4253 O=C(NN1CCCC1)c1ccc(-c2ccc(Cl)cc2C(=O)O)cc1 AlphaDrug 5CJ6
4254 O=C(O)c1c(F)cc(F)cc1CCC(O)CCC(=O)N1CCC2(CCCC2)CC1 AlphaDrug 5CJ6
4255 O=C(O)c1ccc(-c2ccc(Cl)cc2C(=O)O)cc1 AlphaDrug 5CJ6
4256 O=C(Nc1cc2ccccc2cc1-c1ccccc1)C1CCCCC1 AlphaDrug 5CJ6
4257 O=C(O)c1cc(Cl)ccc1-c1ccc(C(F)(F)F)cc1 AlphaDrug 5CJ6
4258 O=C(CCOc1cc(Cl)c(O)cc1C(=O)Nc1ccc(Cl)cc1C(=O)O)c1ccc(O)cc1 AlphaDrug 5CJ6
4259 O=C(O)c1cc(Cl)ccc1-c1ccc2c(c1)OCCCC2 AlphaDrug 5CJ6
4260 O=C(CCCCCCCCc1ccc2ccccc2c1C(=O)O)Oc1ccc(C(=O)N2CCCC2)cc1 AlphaDrug 5CJ6

4246 to 4260 of 73725 items. Total 4915 pages.