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
35311 c1ccn2nc3c(c2c1)Cn1nccc1C3 Pocket2Mol 3O96 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
35312 COc1ccc2c(c1)C=CN1Cc3c(cnc(C4N=C5N(C)C(=O)C6=C7N5C5=C4C(=O)c4c(O)ccc8ccc(c5c48)N7C=CC6)c3O)CC21 Pocket2Mol 3O96 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
35313 COC1CC(C23CCN/C=C/c4ccccc4N(C(=O)OC2)C3=O)c2ccc3c(C)cc4c5c3c2N1C(=O)N5CC=N4 Pocket2Mol 3O96 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
35314 O=C1C=CC2=C3C1=CC=CC3c1cnc3cc(O)cc4c3c1N2N=N4 Pocket2Mol 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
35315 COC1CC(C23CCC(=O)N(C2=O)C2=CC=C=C2CC/C=C2/CCN(C2)C(=O)C3)c2ccc3c(C)cc4c5c3c2N1C(=O)N5CC=N4 Pocket2Mol 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
35316 COC1CC(C23CCNC4=CC(=O)C5C6C(O)=CC=C(N(C(=O)OC2)C3=O)C56C4)c2ccc3c(C)cc4c5c3c2N1C(=O)N5CC=N4 Pocket2Mol 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
35317 CCc1nnc2ccc3c(O)ccc4c(Cn5ccc6c5CCCC6)nc1c2c34 Pocket2Mol 3O96 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
35318 COC1CC2(O)c3c(O)cc4c(c3Oc3cc5ccc6c7c5c(c32)N1C(=O)N7CC=N6)Cn1c2c(c(=O)n(C)c1=O)CCCN42 Pocket2Mol 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
35319 COC1CC(C23CCCN(C2=O)c2cccc(O)c2CC(=O)NCC3)c2ccc3c(C)cc4c5c3c2N1C(=O)N5CC=N4 Pocket2Mol 3O96 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
35320 COC1CC(C23CCNC4=CC=Cc5c(O)ccc(c5C4)N(C(=O)OC2)C3=O)c2ccc3c(C)cc4c5c3c2N1C(=O)N5CC=N4 Pocket2Mol 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
35321 COC1CC2(O)c3c(O)cc4c(c3Oc3cc5ccc6c7c5c(c32)N1C(=O)N7CC=N6)Cn1c2c(c(=O)n(C)c1=O)CCN42 Pocket2Mol 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
35322 Cc1ccn(Cc2nc3cncc4ccc5cccc2c5c43)c1 Pocket2Mol 3O96 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
35323 Cn1c(=O)c2c3n(c4c(O)cc(O)c5c6c(c7c(c54)n3c1=NC7c1cc3[nH]c(=O)c(-c4ccc(C(N)=O)cc4)cc3cn1)=NCC=6)C=CC2 Pocket2Mol 3O96 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
35324 CC1C2=C(C=CCC2=O)N2N=Nc3cc(O)cc4ncc1c2c34 Pocket2Mol 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
35325 COC1CC(C23C=CC(=O)N(C2=O)c2cccc4c2C(CNCC3)CO4)c2ccc3c(C)cc4c5c3c2N1C(=O)N5CC=N4 Pocket2Mol 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

35311 to 35325 of 73725 items. Total 4915 pages.