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
9316 COc1ccc(C(=O)Nc2ccc(-c3cccc4c3CCC4)cc2)cc1 AlphaDrug 5TJN
9317 COc1ccc(Cc2cc(C(=O)c3cccc(C4=CCCN(C(=O)C5CCCC5)CC4)c3)ccc2OC)cc1 AlphaDrug 5TJN
9318 Cc1ccc(-c2ccc(C(=O)N3CCCCC3C(=O)N(C)Cc3ccc(Cl)cc3)o2)cc1 AlphaDrug 6CKR
9319 Cc1ccc(C(=O)Nc2[nH]c3ccccc3c2C2CCN(C(=O)N3CCC(N4CCCC4)CC3)CC2)cc1 AlphaDrug 6CKR
9320 Cc1ccc(C(=O)Nc2[nH]c3ccccc3c2C2CCN(C(=O)C3(N4CCCC4)CCC3)CC2)cc1 AlphaDrug 6CKR
9321 Cc1ccc(-c2c[nH]c(-c3ccc(C(F)(F)F)cc3)c2-c2ccc(OCC(=O)O)c(C(F)(F)F)c2)cc1 AlphaDrug 6CKR
9322 Cc1ccc(C(=O)Nc2sc(CC3CCN(c4cccc(C(=O)N5CCC(F)(F)CC5)c4)CC3)cc2C(F)(F)F)cc1 AlphaDrug 6CKR
9323 Cc1ccc(C(=O)Nc2ccc(C(=O)N(Cc3cccc(Cl)c3)C(=O)NC3CCCC3)cc2)cc1 AlphaDrug 6CKR
9324 Cc1ccc(C(=O)Nc2[nH]c3ccccc3c2C2CCN(C(=O)N3CCCC(N4CCCC4)CC3)CC2)cc1 AlphaDrug 6CKR
9325 Cc1ccc(C(=O)Nc2[nH]c3ccccc3c2C2CCN(C(=O)N3CCC(CCC(F)(F)C(F)(F)C(F)(F)F)CC3)CC2)cc1 AlphaDrug 6CKR
9326 COc1ccc(-c2cc3c(-c4ccc(-c5ccc(C(=O)OC(F)(F)F)cc5)cc4)n[nH]c3c(=O)n2C)cc1 AlphaDrug 6NDL
9327 COc1ccc(-c2cc3c(-c4ccc(-c5ccc([N+](=O)[O-])cc5)cc4)n[nH]c3c(=O)n2C)cc1 AlphaDrug 6NDL
9328 COc1ccc(-c2cc3c(O)cc(C(=O)NC4CCCCC4)cc3nc2CCC(=O)NCC(=O)Nc2ccccc2)cc1 AlphaDrug 6NDL
9329 COc1ccc(-c2cc3c(-c4ccc(C(=O)O)cc4)n[nH]c3c(=O)n2CCCC2CC2)cc1 AlphaDrug 6NDL
9330 COCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1 AlphaDrug 6NDL

9316 to 9330 of 73725 items. Total 4915 pages.