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    • The Tox21 10K Compound Library: Part 1 - Collaborative chemistry advancing toxicology

    Metadata Updated: March 9, 2021

    Table S1: Tox21 IDs mapped to NCGC IDs, PubChem IDs, and DSSTox IDs, and indicating NCATS, NTP and EPA partner library associations (date stamped February 24, 2020). Table S2: DSSTox TOX21SL list of substance IDs and structure formula, molecular weight, SMILES, InChI, and QSAR-ready SMILES (downloaded January 24, 2020). Table S3: DSSTox TOX21SL DTXSID overlaps with EPA CompTox Dashboard lists (downloaded January 24, 2020). Table S4: Predicted physicochemical properties and toxicities generated from OPERA, T.E.S.T, CORINA, and Derek Nexus models. Table S5: ToxPrint (V2.0_r711) fingerprint file for the TOX21SL chemical list. Table S6: Chemotype enrichment workflow results generated from binarized activity hit calls for ToxCast and Tox21 assay end points (aeids) obtained from EPA’s public ToxCast database, invitroDBv2. Table S7: Tox21 binarized assay hit call matrix for stereo and salt pairs, extracted from EPA’s public ToxCast database, invitroDBv3.

    This dataset is associated with the following publication: Richard, A., R. Huang, S. Waidyanatha, P. Shinn, B.J. Collins, I. Thillainadarajah, C. Grulke, A. Williams, R. Lougee, R. Judson, K. Houck, M.A. Shobair, C. Yang, J.F. Rathman, A. Yasgar, S.C. Fitzpatrick, A. Simeonov, R. Thomas, K.M. Crofton, R.S. Paules, J.R. Bucher, C.P. Austin, R.J. Kavlock, and R.R. Tice. The Tox21 10K Compound Library: Collaborative Chemistry Advancing Toxicology. CHEMICAL RESEARCH IN TOXICOLOGY. American Chemical Society, Washington, DC, USA, 34(2): 189-216, (2021).

    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/10.1021/acs.chemrestox.0c00264

    Dates

    Metadata Created Date March 9, 2021
    Metadata Updated Date March 9, 2021

    Metadata Source

    Harvested from EPA ScienceHub

    Other Data Resources

    Additional Metadata

    Resource Type Dataset
    Metadata Created Date March 9, 2021
    Metadata Updated Date March 9, 2021
    Publisher U.S. EPA Office of Research and Development (ORD)
    Maintainer
    Identifier https://doi.org/10.23719/1519349
    Data Last Modified 2020-09-13
    Public Access Level public
    Bureau Code 020:00
    Schema Version https://project-open-data.cio.gov/v1.1/schema
    Harvest Object Id 2085a7c0-5632-4aec-a982-b676a43568e2
    Harvest Source Id 04b59eaf-ae53-4066-93db-80f2ed0df446
    Harvest Source Title EPA ScienceHub
    License https://pasteur.epa.gov/license/sciencehub-license.html
    Program Code 020:000
    Publisher Hierarchy U.S. Government > U.S. Environmental Protection Agency > U.S. EPA Office of Research and Development (ORD)
    Related Documents https://doi.org/10.1021/acs.chemrestox.0c00264
    Source Datajson Identifier True
    Source Hash 20f04c3f818fa91ca3e1b9af8bb80ba21d62055e
    Source Schema Version 1.1

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