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
70756 CCC(N)c1cc(F)cc(C2(OCCNCC3CC=CC=C3C3C=CCC=C3)COC2)c1 TargetDiff 6GWR ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70757 CC(C)CCC1CCC(C(F)C(Cl)NC(=O)C(C)NC(C)C)C1C TargetDiff 6GWR ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70758 COc1ccc(NNC(=O)c2ccc(CCC(C)O)c(Cl)c2)cc1O TargetDiff 6GWR ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70759 CCC1C=NC(N2CNC(C3=C(C4C=CC=C(Cl)C=C4)CCC3)C(C(N)=O)C2)=CC(O)=C1 TargetDiff 6GWR ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70760 CC(C)c1cccc(C(=O)NC2CC(O)(CC3=CC=CC4C(=N)N=CN=C34)C(C)C2O)c1 TargetDiff 6GWR ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70761 Cc1ccc(CO[C@@H]2CN(CO)[C@@H]2OCC=CC2CCCC2)cc1 TargetDiff 6GWR ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70762 CC1C=CC2C(C)CCC3CC2C1C(C)C(C)CC1(C)C(C)C(CO)C(O)C(C)(C)C31 TargetDiff 4W9O ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70763 CO/C1=C/CCC2C(=C=CC(C)C(=O)NC1=O)CC(C)=CC2O.NS(=O)O TargetDiff 4W9O ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70764 C=CC(CC(O)=C(O)[C@@H]1Cc2cccc(C)c2C1)=NC(=O)N=C1CC(C(C)C)NN1[C@H](C)CN.C=CNCC TargetDiff 4W9O ✖ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
70765 CC(O)C1CC2CCCCC2(O)C2(C)C(C)CC(CCO)C12 TargetDiff 4W9O ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70766 CN=C1NNC2=C(N=C(CNC(=O)NC3=C(Cl)C(F)C=C(Cl)[C@@H]3C)CN3CCNC3)NCN12 TargetDiff 4W9O ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70767 C[C@H]1c2ccccc2CCC(=CC(=O)O)OC(=O)C(ON)[C@@H]2C(O)=CC=CC2[C@H]1C TargetDiff 4W9O ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70768 CC(F)C(F)(F)C1C(F)C2(F)CCC1(C(C)F)C1=NCC3CCCCC3C12 TargetDiff 4W9O ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70769 CC(F)C1C(O)C(O)C(C)C1C(F)C1(C)CCCCC1.CCCCCOC TargetDiff 4W9O ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70770 CC(=O)C1C/C2=C\N/C=C(/F)C(F)CC(NC(=O)c3ccccc3)C(C)CCN(O)C2C1 TargetDiff 4W9O ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

70756 to 70770 of 73725 items. Total 4915 pages.