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

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).

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  "020:00"
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{
  "fn": "Grace Patlewicz",
  "hasEmail": "mailto:patlewicz.grace@epa.gov"
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[
  "10K library",
  "Models",
  "Tox21",
  "chemical diversity",
  "chemical safety research",
  "chemical space",
  "cheminformatics",
  "chemotype enrichment",
  "curated data",
  "high-throughput screening",
  "pharmacokinetics",
  "qHTS",
  "qsar",
  "toxicology"
]

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{
  "name": "U.S. EPA Office of Research and Development (ORD)",
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    "name": "U.S. Environmental Protection Agency",
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[
  "https://doi.org/10.1021/acs.chemrestox.0c00264"
]

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