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
43816 COc1ccc2cc3c4c(c2c1)N=C1N=CC=C(c2n[nH]c5c6c(cc-3c25)CCC2=CC(O)C=CN26)C14 Pocket2Mol 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43817 C[C@@H]1N(C=CO)Cc2c(O)nc3nc4ccc5nc6ncc7c8c(c9cn1c2c3c9c4c5c68)CCC7=O Pocket2Mol 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43818 OC1=CCN2C(=C1)CCc1cc3c4c(n[nH]c4c12)C1=CC=NC2=Nc4c(c-3cc3ncccc43)C12 Pocket2Mol 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43819 CN1C=C2CC(=O)c3cc4c(cc3N2CC1)-c1nnccc1C1C(N)=NC2=C1C4=CC1NC(c3ccccc3)=CC21 Pocket2Mol 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43820 Cc1ccnc2c1N=c1c-2c(N)nc(O)c1=Cc1c(C)sc2cc(C(=O)C(N)=O)ccc12 Pocket2Mol 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43821 NC1=Nc2c3c(c4c5c2C1c1ccnnc1-c1cc2c(c(c1-5)CO4)Cc1ccccc1N2C(=O)O)CC(C(=O)O)=C3 Pocket2Mol 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43822 OC1=CCC2=c3c1cnc1c3=c3c(ccc4cc5nc(O)c6c7c5c(c34)C2CN7C(O)C2CC=CC=C62)=N1 Pocket2Mol 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43823 O=C(O)c1ccc(CC=c2cccc3c2=Nc2ccncc2-3)cc1 Pocket2Mol 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43824 CC1CC2C(=O)Nc3ccc4c5cnc6ncc7c(c8c9c4c3C2N(C1)C=9CC8CC7)c6=5 Pocket2Mol 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43825 c1c[nH]c2nc3ncccc3c-2c1 Pocket2Mol 3G51 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43826 CN1CN2c3c(c(O)nc4nc5ccc6c7c5c(c34)C3C4=c5c(cnc(c5=7)N=6)C(=O)CC4=CC32)C1=O Pocket2Mol 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43827 Cc1ccnc2c1N=c1c-2c(N)ccc1=Cc1cncc2cc(CC(=O)O)ccc12 Pocket2Mol 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43828 O=C1c2cccc3c2C2C(=N3)N=CCC2=C2CCCN12 Pocket2Mol 3G51 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43829 OC1=C2C=Cc3cccc4c3C2C(=NN4)N=C1 Pocket2Mol 3G51 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43830 OC1=CCC2=c3c1cnc1c3=C(C=N1)c1ccc3ncc4c5c3c1C2CN5Cc1cccc(O)c1-4 Pocket2Mol 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔

43816 to 43830 of 73725 items. Total 4915 pages.