{"accessLevel": "public", "bureauCode": ["020:00"], "contactPoint": {"fn": "Grace Patlewicz", "hasEmail": "mailto:patlewicz.grace@epa.gov"}, "description": "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\u2019s public ToxCast database, invitroDBv2. Table S7: Tox21 binarized assay hit call matrix for stereo and salt pairs, extracted from EPA\u2019s public ToxCast database, invitroDBv3. \n\nThis dataset is associated with the following publication:\nRichard, 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).", "distribution": [{"downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1519349/SupportingInformation_TablesS1-S7_rev.xlsx", "mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet", "title": "SupportingInformation_TablesS1-S7_rev.xlsx"}], "identifier": "https://doi.org/10.23719/1519349", "keyword": ["10K library", "Models", "Tox21", "chemical diversity", "chemical safety research", "chemical space", "cheminformatics", "chemotype enrichment", "curated data", "high-throughput screening", "pharmacokinetics", "qHTS", "qsar", "toxicology"], "license": "https://pasteur.epa.gov/license/sciencehub-license.html", "modified": "2020-09-13", "programCode": ["020:000"], "publisher": {"name": "U.S. EPA Office of Research and Development (ORD)", "subOrganizationOf": {"name": "U.S. Environmental Protection Agency", "subOrganizationOf": {"name": "U.S. Government"}}}, "references": ["https://doi.org/10.1021/acs.chemrestox.0c00264"], "rights": null, "title": "The Tox21 10K Compound Library: Part 1 - Collaborative chemistry advancing toxicology"}