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
4381 COC(=O)C(Cc1ccc(O)cc1)NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CC=CCCC1 AlphaDrug 2E6D
4382 C=C(C(=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)OC)c1cccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1 AlphaDrug 2E6D
4383 COC(=O)C(Cc1ccc(O)cc1)NC(=O)C(=O)C(Cc1ccccc1)NC(=O)Cc1csc2ccccc12 AlphaDrug 2E6D
4384 COC(=O)C(Cc1ccc(O)cc1)NC(=O)C(=O)C(Cc1ccn[nH]1)NC(=O)C1CCCCN1C(=O)CO AlphaDrug 2E6D
4385 COC(=O)C(Cc1ccc(O)cc1)NC(=O)C(=O)NC1CCCCCN(C(=O)C2CCCCC2)C1=O AlphaDrug 2E6D
4386 COC(=O)C(Cc1ccc(O)cc1)NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(C)OC1=O AlphaDrug 2E6D
4387 COC(=O)C(Cc1ccc(O)cc1)NC(=O)C(=O)C(Cc1cccc(O)c1)NC(=O)C(=O)C1CCc2ccccc21 AlphaDrug 2E6D
4388 COC(=O)C(Cc1ccc(O)cc1)NC(=O)C(=O)NC1CCCCN(C)CCC1O AlphaDrug 2E6D
4389 COC(=O)C(Cc1ccc(O)cc1)NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1/C=C\C(O)CC(O)CN1 AlphaDrug 2E6D
4390 COC(=O)C(Cc1ccc(O)cc1)NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(N)C1=O AlphaDrug 2E6D
4391 COC(=O)C(Cc1ccc(O)cc1)NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCCC(=O)N1 AlphaDrug 2E6D
4392 COC(=O)C(Cc1ccc(O)cc1)NC(=O)C(=O)C(Cc1ccccc1)NC(=O)Cc1cccnc1 AlphaDrug 2E6D
4393 COC(=O)C(Cc1ccc(O)cc1)NC(=O)C(=O)C(Cc1ncc[nH]1)NC(=O)C1C=CCCC1 AlphaDrug 2E6D
4394 C=C(NC1C/C=C\CCCCCC(=O)NC(=O)NC(Cc2ccc(O)cc2)C1)C(=O)NC(Cc1ccc(O)cc1)C(=O)OC AlphaDrug 2E6D
4395 COC(=O)C(Cc1ccc(O)cc1)NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN(C(C)C(=O)N(C)C)C1 AlphaDrug 2E6D

4381 to 4395 of 73725 items. Total 4915 pages.