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
70141 CCC(C)NCC(O)C(N)CC(O)C(NC(=O)c1ccccc1CCC1CCCCC1)C(=O)O TargetDiff 5L9O ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70142 CC1=CNC=C(C)C1CC(O)CNC(O)(C(=O)O)C1CC(CC(O)C(F)C(F)F)C1 TargetDiff 5L9O ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70143 O=C(CNC(=O)C(O)(O)CC1Cc2cnccc2CC(O)C1O)NC1=CCN=CC1 TargetDiff 5L9O ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70144 CC12CCN(CCNC(CCNC3CCCC4C5=C(CCC34)CC(CO)N5)C(=O)O)CC1C1=C(SC(F)C1)C2CCN TargetDiff 5L9O ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70145 C=C1CCC(=N)/C(F)=C/C(C[S]=[N])CCC2C=CC=CC2/C=C/C(C(=O)O)NCCCC(O)C2C=C(CC1)C(C)CC2 TargetDiff 5L9O ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
70146 CNC1CC(=O)C(OCC(=O)O)C2OC(CNC3(O)COC(C(O)C3)C(O)(C(O)O)COC1=O)CC2=O TargetDiff 6EQ8 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70147 CC1CC(C(O)C2C(O)C(CCO)C(O)CC(O)C2CC2NCC=C3OC4(O)C5CCC(O)C5OC4C32)NC1O TargetDiff 6EQ8 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70148 CC1(O)CN2C(CCC(C)(O)C2O)C(CC(=O)NC2CC(O)C(O)C2c2ccccc2O)C(Cc2ccnnn2)C1O TargetDiff 6EQ8 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70149 CC(OO)C1OC(C(O)C2CC=NC(CC3CCC4C(O)CCC5OC3CC54)C2)CC(O)C(O)C1O TargetDiff 6EQ8 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70150 N=C1C[C@@H](C(=NC2=NC(C(=O)O)O[C@@H]3[C@H](O)[C@H](O)CN23)N2CCCC[C@H]2CO)CN1 TargetDiff 6EQ8 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70151 CC=C1N=CNC2O[C@@H](C)C[C@@H]3C2=C1N=C[C@@H]1C3NN2C(=O)OC(=O)[C@H](C(=O)O)[C@@H]12 TargetDiff 6EQ8 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70152 CC1=CCCC2C(C)CC(C(C)C(C)C(C)CC(O)CC3CCC4N=CNC(=O)C4C4OC(O3)C(O)C4O)CC(=O)C12 TargetDiff 6EQ8 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70153 O=C1OC2=NC(c3cc(F)ncc3N3CC4CC3CCO4)=CN=C3C(O)C(O)CC(C(O)C1O)N23.c1ccccc1 TargetDiff 6EQ8 ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70154 C=C1N=CC=C2C(O)C(O)CN(C3=NC(C(O)CO)C4OC(O)C(O)CC4C(NO)C3)C12 TargetDiff 6EQ8 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70155 O=C1OC(CO)C(O)C(O)CC(O)C(O)C1C(=O)OC1C2CCC(O2)C1C(=O)O TargetDiff 6EQ8 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔

70141 to 70155 of 73725 items. Total 4915 pages.