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Metadata Files for Structure-based QSAR models to predict repeat dose toxicity points of departure
This paper describes a model to take chemical structures and predict a property (the point of departure) for a new chemical. No new data were generated. The contents of this zip file contains metadata that you could use to make a model prediction. It does contain all of the code and a help file describing how to run the model.
This dataset is associated with the following publication:
Pradeep, P., K. Paul-Friedman, and R. Judson. Structure-based QSAR Models to Predict Repeat Dose Toxicity Points of Departure. Computational Toxicology. Elsevier B.V., Amsterdam, NETHERLANDS, 16(November 2020): 100139, (2020).
Resources
1 resource available
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Pradeep et al QSAR Models Supp Data Files.zip
APPLICATION/X-ZIP-COMPRESSED
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Complete Metadata
| @type | dcat:Dataset |
|---|---|
| accessLevel | public |
| bureauCode |
[ "020:00" ] |
| contactPoint |
{ "fn": "Richard Judson", "hasEmail": "mailto:judson.richard@epa.gov" } |
| description | This paper describes a model to take chemical structures and predict a property (the point of departure) for a new chemical. No new data were generated. The contents of this zip file contains metadata that you could use to make a model prediction. It does contain all of the code and a help file describing how to run the model. This dataset is associated with the following publication: Pradeep, P., K. Paul-Friedman, and R. Judson. Structure-based QSAR Models to Predict Repeat Dose Toxicity Points of Departure. Computational Toxicology. Elsevier B.V., Amsterdam, NETHERLANDS, 16(November 2020): 100139, (2020). |
| distribution |
[ { "title": "Pradeep et al QSAR Models Supp Data Files.zip", "mediaType": "application/x-zip-compressed", "downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1520778/Pradeep%20et%20al%20QSAR%20Models%20Supp%20Data%20Files.zip" } ] |
| identifier | https://doi.org/10.23719/1520778 |
| keyword |
[ "point of departure", "qsar", "repeat dose toxicity", "systemic toxicity" ] |
| license | https://pasteur.epa.gov/license/sciencehub-license-non-epa-generated.html |
| modified | 2020-09-24 |
| programCode |
[ "020:000" ] |
| 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.2020.100139" ] |
| rights |
null
|
| title | Metadata Files for Structure-based QSAR models to predict repeat dose toxicity points of departure |
