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).
Complete Metadata
| 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 |
