{"accessLevel": "public", "bureauCode": ["020:00"], "contactPoint": {"fn": "Ann Richard", "hasEmail": "mailto:richard.ann@epa.gov"}, "description": "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. \n\nThis dataset is associated with the following publication:\nNelms, 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).", "distribution": [{"accessURL": "https://gaftp.epa.gov/COMPTOX/NCCT_Publication_Data/PatlewiczGrace/CompTox-Protein_binding_alerts-comptoxicol/", "title": "https://gaftp.epa.gov/COMPTOX/NCCT_Publication_Data/PatlewiczGrace/CompTox-Protein_binding_alerts-comptoxicol/"}], "identifier": "https://doi.org/10.23719/1503855", "keyword": ["structural alerts", "protein binding", "reaction mechanistic domains", "ToxPrint enrichments", "Tox21", "ToxCast", "DSSTox"], "license": "https://pasteur.epa.gov/license/sciencehub-license.html", "modified": "2019-06-03", "programCode": ["020:095"], "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/10.1016/j.comtox.2019.100100"], "rights": null, "title": "Structural alerts for protein binding"}