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
73291 Cc1c2c(n(CC3Cc4ccc(S)cc4N3)c1C=C=Cc1ccccc1)-c1ccccc1C1C=CCC=C1C2 TargetDiff 4O3F ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
73292 CC1=CC(C(=O)NCC2=C3NC(CC4=CCCC=C4)CC3N(C)C3CC4(C)CC(F)CC4NC(C)C23)C=CO1 TargetDiff 4O3F ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
73293 CC1=NNCC2CC3=C(C=C4C(=C(Cc5ccnnc5)N=C5CCC6CCCCC6CC45)C3)C2=N1 TargetDiff 4O3F ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
73294 C=C(C=CC(N)=O)[C@@H](O)C(C(F)F)[C@H]([C@H](C)F)[C@@H](O)C(=O)O.O=CCF TargetDiff 6HKE ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
73295 FC=COF.N=C(F)F.O=C(O)COC[C@@H]1CC(=O)[C@@H](OC(=O)[C@H](CF)C(F)(F)F)O1 TargetDiff 6HKE ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
73296 O=C(O)C1CCC=C(C2C(F)C(F)C(O)C(F)(C(O)F)C2F)O1 TargetDiff 6HKE ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
73297 O=C(O)c1nc(=O)c(CC2C(O)C(F)C(O)(O)C(F)C2F)co1 TargetDiff 6HKE ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
73298 O=C(O)C1=CNC(C(=O)CO)=NC1 TargetDiff 6HKE ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
73299 NC(=O)[C@H](C=C1CN(O)C(C(O)(O)O)=C1F)C(=O)CNO TargetDiff 6HKE ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
73300 O=C(O)C(CON=C1NC(=O)[C@](O)(C(=O)O)CO1)C(=O)O TargetDiff 6HKE ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
73301 C=O.CC[C@@H]1CCCNCN1.NC=O.O=C(C=C1NC[C@H]([C@H](O)C(=O)O)C1=O)NCCO TargetDiff 6HKE ✖ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
73302 N=C(N)C(=O)O.O=C(O)C1C=C(O)C2C(CC3=NCN4CCCC4C32)NC1 TargetDiff 4O3C ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
73303 CC(O)(O)NOC(C(=O)O)C1C(O)NC(N)C1C(=O)O TargetDiff 4O3C ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
73304 CC(=O)C1SCC1C.NC1C(O)C2(O)CC(C(=O)O)C(O)C23C(O)C(NC(=O)O)CCC13 TargetDiff 4O3C ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
73305 CC1=C2C3=C4C(CC3)CON4C(=O)C(=O)C2CC(C)C(O)(O)N1 TargetDiff 4O3C ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔

73291 to 73305 of 73725 items. Total 4915 pages.