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
65911 C=C(C)C(O)CCC(=O)O.C=C1C(F)=CC=CC=C1F.NCCC=O TargetDiff 4W52 ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
65912 FOC(F)(F)C(C(F)F)C(F)(F)F TargetDiff 4W52 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65913 C=CC[C@H](C=CCF)C(F)F.F.F.F.FC(F)C(F)(F)F TargetDiff 4W52 ✖ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
65914 C.C.C#C.C=C(CNCNCOCN)CC1=CCCC=C1.C=CC.C=O.CC TargetDiff 4W52 ✖ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
65915 C=C(F)CC=CF.C[C@@H]1C=C(F)[C@H]([C@@H](F)C=O)C(C=CCCN)=C1.O=C1CCCC1 TargetDiff 4W52 ✖ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
65916 CC=CC[C@H]1C=CC=CC1C.N#CC=CC=COC1=CCC=CC1 TargetDiff 4W52 ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
65917 CCC(=N)C1=C(CCCNC2=CONC=C2O)NC(F)C1 TargetDiff 6QPL ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65918 CC1/C=C(O)/C(O)=C\CCNC=C=CC(C)N/C(C2N=C(C3C=CC=CC=C3)C=CC=C2O)=N\C1 TargetDiff 6QPL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65919 CN(Cc1ccccn1)C1C=CC(Cl)=CC=N1 TargetDiff 6QPL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65920 CNC(C)C(N)CCC(=O)c1cccc2c1CC(C(=N)N)O2 TargetDiff 6QPL ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65921 CC(=O)OC1C=CC=CC=C1.OC1CCCC1N1CC=CCC1 TargetDiff 6QPL ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65922 N=C1NC2=CCC=C3C4=C(C5C=CC=CC5N=C4CNCC(O)(CO)N4CCCC(O)C4)C1N23 TargetDiff 6QPL ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65923 NC1C=NC2C(CCCN2C2=CC3CC45CCC(=O)N4CCC5C3=NC2)C1 TargetDiff 6QPL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65924 NC1CCC(CCc2cc(F)cc(CCC3NC4=C(CN=CC4)O3)c2)CCC1O TargetDiff 6QPL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65925 Nc1ccccc1CNCC(=O)C1=C2C(CC3c4ccccc4CN23)C(O)=CC1 TargetDiff 6QPL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

65911 to 65925 of 73725 items. Total 4915 pages.