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
70441 N=C(N)CCN=C1C[C@H]([C@@](O)(C2=CCC(=O)N=C2)c2ccccc2)NN1 TargetDiff 6O5T ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70442 C.CCO.NCc1ccnc(NN=C2CCC3=C2NN(N)C3)c1.O.O[C@H]1COCO1 TargetDiff 5YYF ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
70443 CCCC(F)F.NCNC(=O)C1CNC(=O)C1 TargetDiff 5YYF ✖ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
70444 C[C@@H](N)COCCC#CNC=CC(=O)CNC=C1C=CC(CN)C=C1 TargetDiff 5YYF ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
70445 N=C1CCC(COC(=O)O)C1.O=C1COCO1 TargetDiff 5YYF ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
70446 CCC(=O)O.Cc1nc(CNCCCCCC=CCc2ccc(C(=N)N)nc2)n(CCO)n1 TargetDiff 5YYF ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
70447 C=C(N=CCC)NC1=NCC(OC)C1.CCNC(C)=O.C[C@@H]1CNC(F)S1.O TargetDiff 5YYF ✖ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
70448 C1CCCCCC1.C=CCCN=CNC=C=COC[C@@H](F)NCC(=O)C1=CCC=CC1 TargetDiff 5YYF ✖ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
70449 CCC(C)=O.CSC(=O)COCCCC#CC[C@H]1CCC(CN=CC=N)C1 TargetDiff 5YYF ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
70450 COCC=O.N=C(C=NNc1ccccc1)NCCCF.NC(=O)C(=O)O TargetDiff 5YYF ✖ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
70451 COC1C=CC=C2C(=C1)C(=O)NC2C(N)=O TargetDiff 5WEX ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70452 CC1CCC2=C3C1CCC(C1NC(N)(O)CC1C)N3c1ccccc1O2 TargetDiff 5WEX ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70453 CCCN(C)C(=O)c1ccc(P(N)(=O)O)cc1C1CC(C)=C(C)N1 TargetDiff 5WEX ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70454 CC=C(CC(O)=C=C(C)[C@](C)(CF)C(=O)O)[C@H](C)[C@H]1OC2C=NC(C)N=C2CC[C@@H]1O TargetDiff 5WEX ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70455 NC(=O)CCCOC1=CCN=CC1C1CNCN1C(=O)O TargetDiff 5WEX ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

70441 to 70455 of 73725 items. Total 4915 pages.