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
47281 CC1=CCc2cc3c(C4=CNC5=C(CC=CC6=C5OC(C)CC6=O)C4)c(C4=CCC=C4O)ccc3cc2C1 Pocket2Mol 4JA8 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
47282 C1CC2CCNC3COC(C1)C23 Pocket2Mol 4JA8 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
47283 CC(CC1=C(C2=CC3=C(CCc4cc(O)ccc43)C2)[C@H](C2=CC=C=C2)CC1)=C1C=NCCC1 Pocket2Mol 4JA8 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
47284 CC1CC(=O)C2=C(O1)C1=C(CC=C2)CC(c2c(C3=CCC=C3O)ccc3cc4c(cc23)CC(Cl)=CC4)=CN1 Pocket2Mol 4JA8 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
47285 CC=CCC1=C[C@H]2N=C3CC(C4=C(C)C(=O)CC(C)(C)O4)=CCC3C3=C2C(=C1)N[C@H]3c1ccccc1O Pocket2Mol 4JA8 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
47286 CC1=C(C2=CCC3C(=NC4C=C(CC5=CCC=C5)C=C5NC(c6ccccc6O)C3=C54)C2)OCC(O)C1O Pocket2Mol 4JA8 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
47287 CCCC1(C)C=C2NC(c3ccccc3)C(C3=Cc4c(ccc5c(=O)cc(C)oc45)C3)=C2CC1 Pocket2Mol 4JA8 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
47288 C1=CC=CC=1c1ccc2c3c(cc4c(c13)Oc1ccc3c(c1O4)C1C=CC=CC1=N3)CCC=C2 Pocket2Mol 4JA8 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
47289 C1=CC=CC=1c1ccc2c3c(cc4c(c13)Oc1ccc3c(c1O4)C1CCCCC1=N3)CCC=C2 Pocket2Mol 4JA8 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
47290 Cc1cc(=O)c(O)c(C2=CCC(C3=C4C=C=C(CC5CCCC5)C=C4CC3c3ccccc3O)=C2)o1 Pocket2Mol 4JA8 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
47291 CC(C)=Cc1ccc2c(c1)O[C@@H]1C[C@@H]3C=CCC4=C3[C@@H]3C5=C(CC=C6C=CC=C(C2=C13)C65)C4 Pocket2Mol 4JA8 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
47292 CC1CC(=O)C2=C(O1)C1=C(CC=C2)CC(c2c(C3=CCC=C3O)ccc3c2CC2=CC(Cl)=CCC2=C3)=CC1 Pocket2Mol 4JA8 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
47293 C=C(C)Cc1ccc2c(C3=CC4=C(CC=Cc5c4oc(C)cc5=O)C3)c(C3=CCC=C3O)ccc2c1 Pocket2Mol 4JA8 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
47294 CC1(O)COC2=C(C=CCC3=C2NN=C(c2c4c(cc5cc(F)c(F)cc25)CCC2=C=CC=C24)C3)C1O Pocket2Mol 4JA8 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
47295 CC=C(C)O[C@H]1COc2cc3c(c([C@H]4CC5=C(C4)C4=C(CCC5)C(=O)C[C@@](C)(O)O4)c2C1)CCC3 Pocket2Mol 4JA8 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔

47281 to 47295 of 73725 items. Total 4915 pages.