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
66031 C=NCC.NC1=CC=CC(=CO)C1.O=C(O)CCCCCCNCCN1CCC[C@H]1C(=O)O TargetDiff 4YNL ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
66032 CC(C)OCC1CCN(C)C1.Clc1ccccc1.FC(F)C(F)(F)C(F)(F)F.NC(N)=O TargetDiff 4YNL ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
66033 CC1CCC(=N)N1.CCCC1CCC(NCCCC2CCCC2)C1.O=C(O)O TargetDiff 4YNL ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
66034 CCC1CC(C(=O)N2CCCC2C2C=CC=C(C(=O)O)C2O)C(=O)C1CC1C=CCC=C1 TargetDiff 5D0C ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
66035 CC1CCC2C(C1)CC1C(CCCC3C(=O)C4CCCC4CC31)CC2(C)O TargetDiff 5D0C ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
66036 CCC(CN1CCC/N=C2C(=C/1C=N)\C(C)C1=C(OC)CNN1\2)C(O)COC TargetDiff 5D0C ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
66037 CC1(C)CC2ONC3=CCC=C/C4=C\C(C(NC(=O)O)c5ccccc5)O/N=C(/O1)N2C34 TargetDiff 5D0C ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
66038 CCC(C)CC1c2ccccc2C2C3=C(C(=O)c4ccccc43)C3CCC(C)CC312 TargetDiff 5D0C ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
66039 CC1CCC(CCC2=C3C4=C5C(=[S]C6OC7CCCN7C6C5N3CN2C)CO4)C1 TargetDiff 5D0C ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
66040 CCC(C)(O)C1=CCc2c(ccc(=O)n2C(F)C(F)(F)F)C1C TargetDiff 5D0C ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
66041 CC1=C2C3=C=C4C(=C(O)CC4NC(=O)Cc4ccccc4)CN4CCC5CCC(C(=O)N3CC2CNCO1)C(O)C54 TargetDiff 5D0C ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
66042 O=C(O)C1C2=C(CCCCC3C=CCC=C3)CC3CC4OCC(C4=C23)C1N(O)c1ccccc1 TargetDiff 5D0C ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
66043 NC1=CC=C2CCSC2C1C1=CC(F)C(O)=CC=C1O TargetDiff 5D0C ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
66044 CC1CN=C(C2=CC3C(=O)N(O)C4CCCC(C5=CCC=C(Cl)C5S)C=C4CC3C=C2)N1 TargetDiff 5KHM ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
66045 COC1C(O)CN(CCCNC(=O)c2cccnc2)CCC1C1=CC=CC(Cl)C=C1 TargetDiff 5KHM ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

66031 to 66045 of 73725 items. Total 4915 pages.