LBVS no decoys

Published: 30 Jun 2017 | Version 1 | DOI: 10.17632/52hjy6vjwb.1
Contributor(s):

Description of this data

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

If you use them, please cite the original datasets:

@article{butkiewicz2013,
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},
journal={Molecules},
volume={18},
number={1},
pages={735--756},
year={2013},
publisher={Multidisciplinary Digital Publishing Institute},
doi={10.3390/molecules18010735}
}

@article{Lagarde2014,
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 = {http://dx.doi.org/10.1021/jm500132p},
eprint = {http://dx.doi.org/10.1021/jm500132p}
}

Experiment data files

Related links

Latest version

  • Version 1

    2017-06-30

    Published: 2017-06-30

    DOI: 10.17632/52hjy6vjwb.1

    Cite this dataset

    Berenger, Francois (2017), “LBVS no decoys”, Mendeley Data, v1 http://dx.doi.org/10.17632/52hjy6vjwb.1

Institutions

Vanderbilt University

Categories

Chemoinformatics, Ligands

Licence

CC BY 4.0 Learn more

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

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