Structural alerts for protein binding

Published by U.S. EPA Office of Research and Development (ORD) | U.S. Environmental Protection Agency | Metadata Last Checked: June 27, 2025 | Last Modified: 2019-06-03

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).

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Complete Metadata

bureauCode	[ "020:00" ]
identifier	https://doi.org/10.23719/1503855
programCode	[ "020:095" ]
references	[ "https://doi.org/10.1016/j.comtox.2019.100100" ]
rights	null