DrugGen

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
65866 CC1=C=CC2C(C)C(C(=O)O)CC2C(CCOC(C)C(=O)O)CC(C)C2OC3CCCOCC1C3C2C TargetDiff 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65867 CC(C)=NC1=C2OC(NC(=S)CNC(=O)CCc3cccc(Cl)c3)CC2CS1 TargetDiff 3O96 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65868 CC1OC(=O)C2CN3C(CCCc4cc(C5C=CCC=C5)cc(F)c4CCN2)CCC13 TargetDiff 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65869 CC(=O)C1C=CC2CC(C(O)COC(CC(=O)O)C(O)C(C)CO)OC(O)C2C1 TargetDiff 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65870 CC1C=C(O)CC2=C1CC1CNC(N)(CC3OC(C(=O)CO)=C4CC5C(=O)N6NCCC6=C5N43)CCC21 TargetDiff 3O96 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65871 CSC(CCC1NCOC(Cl)C2C1CC(C)(O)C2Cc1cccc(Cl)c1)N1CCCC1 TargetDiff 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65872 CCCCC(C)CC(CNC1(C)CCC2C(=CC=NC2CCC(C)OC)C1)N1CCOC(C(C)O)C1=O TargetDiff 3O96 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65873 CC1C(NC(=O)C(C)(O)F)C(N)=C2CC(c3ccccc3)OC21 TargetDiff 3O96 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65874 CCC(C)(CCCCC(C)CC1(C)C=C2CC=C(C)C=C2CC1)C(=O)CN TargetDiff 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65875 CCN1CC2NC(O)(CO)CCC2C1(C)C(=O)N(CNC(=O)N(O)C1C2=C(C3=CCC=CC3N)CN3C(=N)NC(C(C)O)C3=CC2NC1O)C1CC=C(C)C(C)C1 TargetDiff 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65876 CCC1C(c2ccccc2)C(O)C1C(C(O)C1CN2C(=O)CC(Cl)C2CC2C(=O)NCC2C(O)C(O)CO1)C(O)C(OC1=CC(C)C=CC1)C(C)C TargetDiff 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65877 CCOc1ncc(Cl)cc1NCCNC(C)C(C)NC(C)N(CC)C(=O)O TargetDiff 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65878 CC(=O)NCCC(O)C(O)C1=NCNC(C(Cc2ccccc2)C(=O)O)C1O TargetDiff 3O96 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65879 CCCC1C=C(C2CN3OC(CO)CC4C(=O)NC(=O)C(C)=C4CC3C2C)NC(Cl)=N1 TargetDiff 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65880 CCN(CO)CCC(=O)OC1C(C(=O)O)CC2C(C3CCC4=C(C(C)(O)O)CCC4C3)CNC(=O)C21 TargetDiff 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

65866 to 65880 of 73725 items. Total 4915 pages.