Published 2024 | Version v2
Dataset Open

EnOpt-ing for Accuracy: Refining the Art of Ensemble Docking (dataset)

Authors/Creators

  • 1. University of Pittsburgh

Description

This dataset contains files related to the manuscript "EnOpt-ing for Accuracy: Refining the Art of Ensemble Docking" by Bhatt, Wang, and Durrant.

The compound_libraries_smiles.zip file includes SMILES representations of known active compounds and decoy/inactive compounds used in the docking studies described in the manuscript.

Three additional files (ache_enopt.zip, dud-e_enopt.zip, and lit-pcba_enopt.zip) contain the input and output files for the EnOpt runs corresponding to the AChE, DUD-E, and LIT-PCBA datasets, respectively.

Files

ache_enopt.zip

Files (28.4 MB)

Name Size Download all
md5:45089eeb0ce1376e19321cbcf73cf120
558.3 kB Preview Download
md5:17e5afffa4d987ca95e31bfc537b4289
1.0 MB Preview Download
md5:702d50de70d8e2c3550bb38cc407ad76
25.1 MB Preview Download
md5:8d7aaa6be0c0c0dad4d0d0b3ae8ebf9e
1.8 MB Preview Download

Additional details

Funding

National Institutes of Health
Advancing drug-lead and chemical-probe discovery using weighted-ensemble simulations and biophysical validation R01GM132353
U.S. National Science Foundation
MRI: Acquisition of Cutting-Edge GPU and MPI Nodes for the Interdisciplinary Pitt Center for Research Computing OAC-2117681

Software

Repository URL
https://github.com/durrantlab/EnOpt
Programming language
Python