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
43786 Cn1c(=O)c2c(O)cccc2c2cc3c(nc21)-n1cccc1CC3=O Pocket2Mol 5B5G ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43787 Cn1c(=O)c2c(c3cc4c5cccc(O)c5c(=O)n(C)c4nc31)=CCC=2 Pocket2Mol 5B5G ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43788 CN1Cc2cnccc2-c2cc3c4cccc(O)c4c(=O)n(C)c3nc21 Pocket2Mol 5B5G ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43789 Cn1ccc(=O)c2cc3c4cccc(O)c4c(=O)n(C)c3nc21 Pocket2Mol 5B5G ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43790 Cn1c(=O)c2c(c3cc4c5cccc(O)c5c(=O)n(C)c4nc31)=CCN=2 Pocket2Mol 5B5G ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43791 Oc1cccc2c1-c1cnc3ccc4c5c3c1N(C2)CC5C1=c2c(cnc3c2=C4C=N3)C(O)CC1O Pocket2Mol 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43792 Cc1ccnc2c1N=c1c-2ccc(O)c1=Cc1ccnc2cc(C(=O)C(=O)O)ccc12 Pocket2Mol 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43793 O=C1N=C=NC=C1c1ccccc1O Pocket2Mol 3G51 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43794 CC1=C=CN2C(=C1)CCc1cc3c4c(n[nH]c4c12)C1=CC=NC2=Nc4c(c-3cc3ncccc43)C12 Pocket2Mol 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43795 CN1Cc2cc3cc4c5c(c3cc2C1)N=C(N)C5c1ccnnc1-c1cc2c(cc1-4)c(=O)c1cccc3ccn2c31 Pocket2Mol 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43796 NC1=Nc2c3c(cc4nc5c(cc24)C=NC5)-c2cc4c(cc2-c2nnccc2C13)-n1cc(O)c(=O)cc1CC4 Pocket2Mol 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43797 O=C1CC(O)N2CC3C4=c5c(cnc6c5=c5c(ccc7cc8nc(O)c1c2c8c3c57)=N6)C=CC4 Pocket2Mol 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43798 COC1=C=C2CC3=C4C=C2C(=C1)/C=N/C(=O)c1ccnc(c1)NC1=NC4C2=C(CC=CC2N1)N3 Pocket2Mol 3G51 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43799 COc1cnc2c3c4c5c(c2c1)N=C1N=CC=C(c2noc6c7c(c(c-4c26)CC3)C=CC(=CC(=O)O)N7)C15 Pocket2Mol 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43800 Cc1ccnc2c1N=c1c-2cnc(O)c1=Cc1c(C)sc2cc(C(=O)C(N)=O)ccc12 Pocket2Mol 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔

43786 to 43800 of 73725 items. Total 4915 pages.