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
43831 NC1=Nc2cccc3c2C1c1cccnc1-c1cc2c(cc1-3)CCC1CCC(=O)CN21 Pocket2Mol 3G51 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43832 O=C(O)c1ccc(CC=c2ccc(O)c3c2=Nc2ccncc2-3)cc1 Pocket2Mol 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43833 Cc1ccnc2c1N=c1c-2cnc(O)c1=Cc1c(C)oc2cc(C(=O)C(N)=O)ccc12 Pocket2Mol 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43834 Cn1c(=O)c2c(O)nc3nc4ccc5c6c4c4c3c2n(c1=O)C1c2cccc3c2C(=c2c(cnc(c2=6)N=5)C3=O)C41 Pocket2Mol 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43835 O=C(O)C1=Cc2c(c3c4c5c2N=C2N=CC=C(c6n[nH]c7c8c(c(c-4c67)CO3)Cc3ccccc3N8C(=O)O)C25)C1 Pocket2Mol 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43836 NC1=Nc2c3c(c4c5c2C1c1cccnc1-c1cc2c(c(c1-5)CO4)Cc1ccccc1N2C(=O)O)CC(C(=O)O)=C3 Pocket2Mol 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43837 O=C1CC2C=C3C4C2=c2c1cnc1c2=C(C=N1)c1ccc2nc5c6c(c2c14)N3CC1C=C(O)C(CO5)N61 Pocket2Mol 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43838 O=C(O)C1=C2CC3ON4CC5CC(O)c6cnc7c8c6=C5C5c6c9c(c2c(nc9cc2ccc(c=8c62)=N7)OC1)N3C54 Pocket2Mol 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43839 CC1N(C)C(O)c2c(O)nc3nc4ccc5c6c4c4c3c2N1C1C=C2CC(=O)c3cnc(c=6c3=C2C41)N=5 Pocket2Mol 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43840 C1=Cc2cc3cccnc3nc2N=1 Pocket2Mol 3G51 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43841 O=c1[nH]cncc1-c1ccccc1O Pocket2Mol 3G51 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43842 O=c1oc2c(c3ccccc13)Cc1c(-c3ccc[nH]3)ncc3ccc(O)c-2c13 Pocket2Mol 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43843 OCCO Pocket2Mol 3G51 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43844 CC1=C(C=c2c(O)cc(N)c3c2=Nc2c(C)ccnc2-3)c2ccc(C(=O)C(N)=O)cc2C1 Pocket2Mol 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
43845 NC(=O)c1ccc(CC=c2cccc3c2=Nc2ccncc2-3)cc1 Pocket2Mol 3G51 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔

43831 to 43845 of 73725 items. Total 4915 pages.