Structural alerts for protein binding

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).

Data and Resources

Field Value
accessLevel public
bureauCode {020:00}
catalog_conformsTo https://project-open-data.cio.gov/v1.1/schema
identifier https://doi.org/10.23719/1503855
license https://pasteur.epa.gov/license/sciencehub-license.html
modified 2019-06-03
programCode {020:095}
publisher U.S. EPA Office of Research and Development (ORD)
publisher_hierarchy U.S. Government > U.S. Environmental Protection Agency > U.S. EPA Office of Research and Development (ORD)
references {https://doi.org/10.1016/j.comtox.2019.100100}
resource-type Dataset
source_datajson_identifier true
source_hash c84e65d1a5753ea62b6259d46275f4bf4f3002e3
source_schema_version 1.1
Groups
  • AmeriGEOSS
  • National Provider
  • North America
Tags
  • AmeriGEO
  • AmeriGEOSS
  • CKAN
  • GEO
  • GEOSS
  • National
  • North America
  • United States
  • dsstox
  • protein-binding
  • reaction-mechanistic-domains
  • structural-alerts
  • tox21
  • toxcast
  • toxprint-enrichments
isopen False
license_id other-license-specified
license_title other-license-specified
maintainer Ann Richard
maintainer_email richard.ann@epa.gov
metadata_created 2025-09-24T20:44:04.884356
metadata_modified 2025-09-24T20:44:04.884366
notes 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).
num_resources 1
num_tags 15
title Structural alerts for protein binding