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
47251 CCc1cccc(-c2ccc(C3C=CC=C3)c(C3CC4=C(C3)c3oc(F)cc(=O)c3C=CC4)c2)c1 Pocket2Mol 4JA8 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
47252 Cc1ccc2c(c1)-c1cc(CCC=C3CCCC=C3O)cc3c1[C@H](C[C@@H](CC(=O)O)C3)O2 Pocket2Mol 4JA8 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
47253 CC(C)Cc1ccc2c(C3CC4=C(C3)C3=C(C=CC4)C(O)(O)C(=O)C(C)O3)c(C3=CCC=C3)ccc2c1 Pocket2Mol 4JA8 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
47254 O=C1CC(=O)c2c(O)cc3c(c2O1)[SH]=C(C1=C2CC=C(Oc4ccoc4)C=C2NC1c1ccccc1O)C3 Pocket2Mol 4JA8 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
47255 CC=CCc1ccc2c(C3=CCC4=C(CC=CC5=C4O[C@@H](C)C(C)(C)C5=O)C3)c(-c3ccsc3)ccc2c1 Pocket2Mol 4JA8 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
47256 COc1ccc(-c2nc3c(c4cc(OC5=C6OCC(O)C6=CCC(F)=C5)ccc24)C2=CC=CC2C=C3)cc1 Pocket2Mol 4JA8 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
47257 C=C1Cc2c(cc3cc(Oc4ccccc4)ccc3c2C2CC3=C(C2)C2=C(C(O)=CC3)C(O)CC(C)O2)O1 Pocket2Mol 4JA8 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
47258 CC1=C(C2=CCC(C3=C4CC5=C(CC(F)(F)F)C5CC4Oc4ccc5ccccc5c43)=C2)OC(=O)CC1=O Pocket2Mol 4JA8 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
47259 CCCOc1ccc2c3c4c(cc2c1)OC(=O)C4=CCC1C2=C(CC31)C1=C3C(=CC2)OCC3CC(C)O1 Pocket2Mol 4JA8 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
47260 Cc1cc(=O)c(O)c(C2=CCC(C3=C4C=C=C(Cc5ccsc5)C=C4CC3c3ccccc3O)=C2)o1 Pocket2Mol 4JA8 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
47261 CC1CC(=O)C2=C(O1)C1=C(CC=C2)CC(c2c(C3=CC=C=C3O)ccc3cc4c(cc23)CC(Cl)=CC4)=CC1 Pocket2Mol 4JA8 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
47262 C1CCCC1 Pocket2Mol 4JA8 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
47263 CC1=C(C2=CCC3=C(C2)CC(c2cccc(Cl)c2)C2=C3C(c3ccccc3O)CC2)OC(C)C(=O)C1=O Pocket2Mol 4JA8 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
47264 CCCCc1ccc2c(C3=CC4=C(CC=CC5=C4OC(C)C(C)(O)C5)C3)c(C3=CC=CC3)ccc2c1 Pocket2Mol 4JA8 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
47265 CCCCC1CCc2c(cc3ccccc3c2C2CC3=C(C2)C2=C(C=CC(C)(O)O2)C(=O)CC3)C1 Pocket2Mol 4JA8 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔

47251 to 47265 of 73725 items. Total 4915 pages.