Quantitative Structure-Use Relationship (QSUR) Model Descriptors
This data set contains ToxPrint finger prints for all chemicals in FUse that had QSAR-ready SMILES strings as well as select physicochemical properties from the Estimation Program Interface Suite (EPI Suite) program.
This dataset is associated with the following publication:
Phillips, K., J. Wambaugh, C. Grulke, K. Dionisio, and K. Isaacs. High-throughput screening of chemicals as functional substitutes using structure-based classification models. GREEN CHEMISTRY. Royal Society of Chemistry, Cambridge, UK, 19: 1063-1074, (2017).
Resources
2 resources available
-
epi_suite_physicochemical_properties.xlsx
APPLICATION/VND.OPENXMLFORMATS-OFFICEDOCUMENT.SPREADSHEETML.SHEET -
toxprint_structural_descriptors.xlsx
APPLICATION/VND.OPENXMLFORMATS-OFFICEDOCUMENT.SPREADSHEETML.SHEET
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Complete Metadata
| @type | dcat:Dataset |
|---|---|
| accessLevel | public |
| bureauCode |
[
"020:00"
]
|
| contactPoint |
{
"fn": "Katherine Phillips",
"hasEmail": "mailto:phillips.katherine@epa.gov"
}
|
| description | This data set contains ToxPrint finger prints for all chemicals in FUse that had QSAR-ready SMILES strings as well as select physicochemical properties from the Estimation Program Interface Suite (EPI Suite) program. This dataset is associated with the following publication: Phillips, K., J. Wambaugh, C. Grulke, K. Dionisio, and K. Isaacs. High-throughput screening of chemicals as functional substitutes using structure-based classification models. GREEN CHEMISTRY. Royal Society of Chemistry, Cambridge, UK, 19: 1063-1074, (2017). |
| distribution |
[
{
"title": "epi_suite_physicochemical_properties.xlsx",
"mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet",
"downloadURL": "https://pasteur.epa.gov/uploads/508/epi_suite_physicochemical_properties.xlsx"
},
{
"title": "toxprint_structural_descriptors.xlsx",
"mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet",
"downloadURL": "https://pasteur.epa.gov/uploads/508/toxprint_structural_descriptors.xlsx"
}
]
|
| identifier | A-wdcg-508 |
| keyword |
[
"ExpoCast",
"alternatives assement",
"consumer products",
"functional use",
"high-throughput screening",
"machine learning algorithms",
"qsar"
]
|
| license | https://pasteur.epa.gov/license/sciencehub-license.html |
| modified | 2016-11-30 |
| 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/10.1039/c6gc02744j"
]
|
| rights |
null
|
| title | Quantitative Structure-Use Relationship (QSUR) Model Descriptors |
