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
72421 OC(C1CCC1)C(O)C(O)C1COC2(O)C(O)C(O)C(O)C2(O)C(O)C(O)C1O TargetDiff 4XXH ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72422 CCC1OC2OC(CO)OC1CCC(OC1CC(P(=O)(O)O)OC1C(O)CO)C(O)C(O)C(O)C(O)C2CO TargetDiff 4XXH ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72423 CCCOC1C#CC2C=C(C)C(O)=CC2C2CCCC3OC(C1=O)C(CC(O)CO2)C3O.O=[P](O)O TargetDiff 4XXH ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72424 CCC(C)(C)C1CC23C(C)C(O)C(C)CCCC24CCC3C2C1OC(C)C(O)C24 TargetDiff 5AAN ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72425 CCC(C)C(C)C.CCC1CCCCC(C)C(C(C)(C)C)C(C)C(O)C(C)C1=O TargetDiff 5AAN ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72426 Cc1ccnc2c1N1C(=NC34CCC(CC3)CC14)C1C=CC=CC21 TargetDiff 5AAN ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72427 COC1=CC=CC(C2(O)NC(C3CCOCC3)CC(=O)O2)C2OCC3C=CCC=C3C12 TargetDiff 5AAN ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72428 CC1=CC(Cl)C(CC2C=CC(C)CC(C)(C)N2C)C=C1 TargetDiff 5AAN ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72429 CC1C2CCC23CC2C4C(CCC12C3)C(C)C12CC(O)C(OC41)C(O)C2C TargetDiff 5AAN ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72430 CCC1C(C)C2CCC(C)(C)C2CC(CC(C)(O)CC2CCC(C3(C)CC(C)C(C)CC(F)C(O)C3)CC2)C1O TargetDiff 5AAN ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72431 COC1N(O)C(O)(O)C2C(C)C3(CCc4ncc(O)cc4O3)C(c3ccccc3)CC12O TargetDiff 5AAN ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72432 CCC1NC2CC(CCC2C(=O)CC(O)CCOC2OC(=O)COC2(O)O)C2CCC3NC2CCCC1CO/C=C/C=C\CCO3 TargetDiff 5AAN ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72433 CCCOC1C2CC(COCCCC(C)CCC3C(C)CC(C2C)C3O)CC1(C)O TargetDiff 5AAN ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72434 CCCCC(C=O)(c1ccccc1)C(O)C(O)C1C(=O)NCC(C)C2(C=C=C1C(C)C)CNN2 TargetDiff 6DH7 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72435 C=C(C)C=CC[C@H]1C(=O)[C@H](CCCCO)CC[C@]1(O)[C@H](O)O[C@H](C)[C@H]1C[C@@H](N)[C@H]([C@@H](O)[C@H](C)O)C=C1O TargetDiff 6DH7 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

72421 to 72435 of 73725 items. Total 4915 pages.