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
68416 CC(O)=C=CCN1CC(C(C(O)C(O)C2C=CCC=C2)N2CN3C(=O)C(O)C(O)C4=C3C2CC=C4)CCC1OC(N)=O TargetDiff 5D7N ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
68417 CCC1C(C)(O)NC(=O)C(O)C1(CO)CCCC1CCCC(=O)NC1C TargetDiff 5D7N ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
68418 O=C1SCN(CC2C=CC(Oc3ccccc3F)C=CC2Cl)C1=O TargetDiff 5D7N ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
68419 CC(C)C1C(C(O)C(C)O)C(C(O)COO)C2(C)NC(C(O)C(CO)CC(O)(C=O)CCP(O)O)CC12 TargetDiff 6J9W ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
68420 COC(=O)C1(C(C)O)C2OC(CO)C(O)C(O)C(O2)C(O)C(O)C(C(O)CO)COCCC2(O)CC3(O)OC(OC3O2)C1O TargetDiff 6J9W ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
68421 CC1CCC(C)(O)C(C)(CC2C(O)C3C(O)C(O)C(CN)C3C(O)C2C(=O)NC2CCCN2)C1 TargetDiff 6J9W ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
68422 CCC1OCOC(=O)C2OC1C1C(C3C(OC)CC(O)C(O)(CO)C3(O)O)OCC(O)C1(O)C(O)CC2O TargetDiff 6J9W ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
68423 O=C(O)C(O)C1C2C(O)CC(O)OC3C2CC1(C1CNOC1=O)OC1OC3C(O)C(O)C1C(O)CO TargetDiff 6J9W ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
68424 C.C.C.C=C(CC)CC[C@@H](O)[C@@H](O)[C@H]1CN([C@@H]([C@@H]2C(C(=O)O)[C@H](NCN=CC=C=CCCF)C[C@@H]2[C@@H](O)F)C(O)(O)C(=O)O)N[C@H]1[C@@H]1O[C@H](CCC=CCO)C[C@@H](O)[C@H]1O.C=O.CO.F.N TargetDiff 6J9W ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
68425 C[C@@H](OC(=O)[C@H](C(=O)O)[C@@H](O)COCN[C@@H](OCC=Nc1ccc(O)cc1)C(=O)OCCO)[C@@H](O)C[C@@H](CC[C@@H](O)[C@@H](O)C(=O)O)C(=O)O TargetDiff 6J9W ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
68426 CN1C(=O)C2=C(O)C(O)C3OC4(O)CCC(CO)NC4CCC4(CO)C(O)C(O)C(C(O)C1=CC23)C4O TargetDiff 6J9W ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
68427 O=C1ONC(C2C(O)CC3OC4C(O)C(O)C5(O)C4(O)C(O)C35OC3C(O)C4C(O)C(O)C5OC2C(O)C4C53)O1 TargetDiff 6J9W ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
68428 ONC1C2CC(F)C(C2)C(F)C(O)C2(O)CC(O)C(OO2)C(O)CC(F)OCCC2OC(CC3CCCC32)C(O)C1O TargetDiff 6J9W ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
68429 COC(CO)OCC(O)CNCC(O)C(O)C(CCO)OP([O])[O] TargetDiff 5NZN ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
68430 COC(=O)C(OC)C(O)C(OC(C(=O)O)C(O)CO)P(=O)(O)O TargetDiff 5NZN ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

68416 to 68430 of 73725 items. Total 4915 pages.