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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).
Resources
1 resource available
-
https://gaftp.epa.gov/COMPTOX/NCCT_Publication_Data/PatlewiczGrace/CompTox-Protein_binding_alerts-comptoxicol/
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Complete Metadata
| @type | dcat:Dataset |
|---|---|
| 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. 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). |
| distribution |
[ { "title": "https://gaftp.epa.gov/COMPTOX/NCCT_Publication_Data/PatlewiczGrace/CompTox-Protein_binding_alerts-comptoxicol/", "accessURL": "https://gaftp.epa.gov/COMPTOX/NCCT_Publication_Data/PatlewiczGrace/CompTox-Protein_binding_alerts-comptoxicol/" } ] |
| identifier | https://doi.org/10.23719/1503855 |
| keyword |
[ "DSSTox", "Tox21", "ToxCast", "ToxPrint enrichments", "protein binding", "reaction mechanistic domains", "structural alerts" ] |
| 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 |
