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

ftp://newftp.epa.gov/COMPTOX/NCCT_Publication_D...
Explore
- More information
- Go to resource

Additional Info

Field	Value
Maintainer	Ann Richard
Last Updated	March 8, 2021, 01:08 (EST)
Created	March 8, 2021, 01:08 (EST)
Identifier	https://doi.org/10.23719/1503855
Modified	2019-06-03
accessLevel	public
bureauCode	{020:00}
catalog_conformsTo	https://project-open-data.cio.gov/v1.1/schema
encoding	utf8
harvest_url	http://catalog.data.gov/dataset/2f7afb61-4357-446f-a7f7-64274efc7ce1
license	https://pasteur.epa.gov/license/sciencehub-license.html
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	ba2786f9af734e91da989873d887035bf3a1cf62
source_schema_version	1.1