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    • Structural alerts for protein binding

    Metadata Updated: May 2, 2021

    The JRC dataset (doi: 10.1016/j.tiv.2016.07.014) includes reported outcomes in chemico, in vitro and in vivo tests for skin sensitisation. The Tox21 dataset was downloaded from the EPA CompTox Chemicals Dashboard (available at: https://comptox.epa.gov/dashboard/chemical_lists/TOX21SL) and was filtered to retain substances that were discrete organics with normalized structures, i.e. only substances that had an associated QSAR-ready SMILES record.

    This dataset is associated with the following publication: Nelms, M., R. Lougee, D. Roberts, A. Richard, and G. Patlewicz. Comparing and contrasting the coverage of publicly available structural alerts for protein binding. Computational Toxicology. Elsevier B.V., Amsterdam, NETHERLANDS, 12: 100100, (2019).

    Access & Use Information

    Public: This dataset is intended for public access and use. License: See this page for license information.

    Downloads & Resources

    References

    https://doi.org/10.1016/j.comtox.2019.100100

    Dates

    Metadata Created Date January 11, 2021
    Metadata Updated Date May 2, 2021

    Metadata Source

    Harvested from EPA ScienceHub

    Other Data Resources

    Additional Metadata

    Resource Type Dataset
    Metadata Created Date January 11, 2021
    Metadata Updated Date May 2, 2021
    Publisher U.S. EPA Office of Research and Development (ORD)
    Maintainer
    Identifier https://doi.org/10.23719/1503855
    Data Last Modified 2019-06-03
    Public Access Level public
    Bureau Code 020:00
    Schema Version https://project-open-data.cio.gov/v1.1/schema
    Harvest Object Id 0579d425-99ee-41c1-b2e9-9a12d2ea998b
    Harvest Source Id 04b59eaf-ae53-4066-93db-80f2ed0df446
    Harvest Source Title EPA ScienceHub
    License https://pasteur.epa.gov/license/sciencehub-license.html
    Program Code 020:095
    Publisher Hierarchy U.S. Government > U.S. Environmental Protection Agency > U.S. EPA Office of Research and Development (ORD)
    Related Documents https://doi.org/10.1016/j.comtox.2019.100100
    Source Datajson Identifier True
    Source Hash c84e65d1a5753ea62b6259d46275f4bf4f3002e3
    Source Schema Version 1.1

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