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
70801 OCCCCCC1CCCC=C2CC(O)C3CC(C=CC3O)C21 TargetDiff 6I66 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
70802 CC1CC(C)(F)CC2C3CCC4C(C)C(F)C(F)(F)CC(F)C4(C3O)C12.F TargetDiff 6I66 ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
70803 O=C1N=C2CC#C/C=C\C=N/[C@@H]3N=C([C@@H](O)C1=CCCCO)[C@H]2Cc1cc(F)ccc13 TargetDiff 6I66 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70804 FC(C(F)C1(C(F)F)CCC(F)C(F)(F)C1)C(F)(F)F TargetDiff 6I66 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70805 CC1CCC(F)C1C(C)C12COC(F)(F)C(F)(CC(=O)O)C(O)C1CCCC2C TargetDiff 6I66 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
70806 C=C1CCC2C1=C(C(O)C1=CCC(F)C1)CC(C)(CC(F)(CF)C(C)O)C2O TargetDiff 6I66 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
70807 OC1CC(F)(CC(O)(O)CF)OC(C(F)C(F)(F)C(F)F)C(F)C1F TargetDiff 6I66 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70808 CCC1(C)C2CCCC3=C2C(C(O)C1CO)C(F)C1(C)C(CCC1(C)C)C3 TargetDiff 6I66 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
70809 F.F.F.F.F.F.OOC1=CCC(C2CCN(S)C2c2ccc(F)cc2)C=C1 TargetDiff 6I66 ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
70810 CC1=CC=CC2(C=C1)C1COC(OC(N)=O)C1c1cccc3c1N2CC3 TargetDiff 6I66 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70811 Cc1cnc2c(c1)CC(C(C)C1C=C(C(O)C(=O)O)C(CO)C=NC1)N2.NC(=O)C1c2cc(Cl)ccc2C(NCCCC#CF)=CC1O TargetDiff 4V01 ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70812 CC(C)C1=CC=CC(C2CC(O)C(CNCCC(C)c3ccccc3)C(C(C)O)C2)C=C1 TargetDiff 4V01 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70813 CC1=C(C(=O)C(C)Nc2cccnc2)SC(=C[C@H]2CC3=CCC=C(O)C3C2)O1 TargetDiff 4V01 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70814 COc1ccc2c(c1)-c1c(ccc(C(C(=O)N(Cc3ccc(OC(C)=O)cc3)c3ccccc3)C(O)C(F)F)c1O)C(F)(F)O2 TargetDiff 4V01 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70815 Cc1ccc2c(c1)C=CC(c1cc(NCCC3C=CCCC3)ncn1)O2 TargetDiff 4V01 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

70801 to 70815 of 73725 items. Total 4915 pages.