https://github.com/unixjunkie/lbvs_no_decoys

Two datasets for Ligand-Based Virtual Screening benchmarking without decoys
https://github.com/unixjunkie/lbvs_no_decoys

chemoinformatics dataset lbvs

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Two datasets for Ligand-Based Virtual Screening benchmarking without decoys

• Host: GitHub
• URL: https://github.com/unixjunkie/lbvs_no_decoys
• Owner: UnixJunkie
• Created: 2017-07-25T12:12:37.000Z (over 7 years ago)
• Default Branch: master
• Last Pushed: 2017-07-25T12:13:10.000Z (over 7 years ago)
• Last Synced: 2024-10-15T07:11:20.389Z (3 months ago)
• Topics: chemoinformatics, dataset, lbvs
• Homepage:
• Size: 1000 Bytes
• Stars: 2
• Watchers: 1
• Forks: 1
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

        
# 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}

    }