LBVS no decoys

Published: 30 Jun 2017 | Version 1 | DOI: 10.17632/52hjy6vjwb.1

Description of this data

Two datasets for Ligand-Based Virtual Screening (LBVS) benchmarking without decoys.

If you use them, please cite the original datasets:

title={Benchmarking ligand-based virtual High-Throughput Screening
with the PubChem database},
author={Butkiewicz, Mariusz and Lowe, Edward W and Mueller, Ralf and
Mendenhall, Jeffrey L and Teixeira, Pedro L and
Weaver, C David and Meiler, Jens},
publisher={Multidisciplinary Digital Publishing Institute},

author = {Lagarde, Nathalie and Ben Nasr, Nesrine and Jérémie, Aurore and
Guillemain, Hélène and Laville, Vincent and Labib, Taoufik and
Zagury, Jean-François and Montes, Matthieu},
title = {NRLiSt BDB, the Manually Curated Nuclear Receptors Ligands and
Structures Benchmarking Database},
journal = {Journal of Medicinal Chemistry},
volume = {57},
number = {7},
pages = {3117-3125},
year = {2014},
doi = {10.1021/jm500132p},
note ={PMID: 24666037},
URL = {},
eprint = {}

Experiment data files

Related links

Latest version

  • Version 1


    Published: 2017-06-30

    DOI: 10.17632/52hjy6vjwb.1

    Cite this dataset

    Berenger, Francois (2017), “LBVS no decoys”, Mendeley Data, v1


Views: 181
Downloads: 16


Vanderbilt University


Chemoinformatics, Ligands


CC BY 4.0 Learn more

The files associated with this dataset are licensed under a Creative Commons Attribution 4.0 International licence.

What does this mean?
You can share, copy and modify this dataset so long as you give appropriate credit, provide a link to the CC BY license, and indicate if changes were made, but you may not do so in a way that suggests the rights holder has endorsed you or your use of the dataset. Note that further permission may be required for any content within the dataset that is identified as belonging to a third party.