Quantitative Structure-Use Relationship Model thresholds for Model Validation, Domain of Applicability, and Candidate Alternative Selection
This file contains value of the model training set confusion matrix, domain of applicability evaluation based on training set to predicted chemicals structural similarity, and 75th percentile bioactivity index values for each QSUR model.
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
1 resource available
-
qsur_model_rankings_and_thresholds.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 file contains value of the model training set confusion matrix, domain of applicability evaluation based on training set to predicted chemicals structural similarity, and 75th percentile bioactivity index values for each QSUR model. 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": "qsur_model_rankings_and_thresholds.xlsx",
"mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet",
"downloadURL": "https://pasteur.epa.gov/uploads/509/qsur_model_rankings_and_thresholds.xlsx"
}
]
|
| identifier | A-wdcg-509 |
| 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 Model thresholds for Model Validation, Domain of Applicability, and Candidate Alternative Selection |
