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lbvs_no_decoys's Introduction

LBVS no decoys

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

In case of problems, this dataset is also hosted here: https://data.mendeley.com/datasets/52hjy6vjwb/1

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}
}

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