Evaluation of quantitative structure property relationship algorithms for predicting plasma protein binding in humans-UW-QSPR-Supplementary data
Observed fup data obtained from the literature; SMILES structures obtained from Pubchem SDF files.
This dataset is associated with the following publication:
Yun, Y.E., R. Tornero-Velez, T. Purucker, D. Chang, and A.N. Edginton. Evaluation of Quantitative Structure Property Relationship algorithms for predicting plasma protein binding in humans. Computational Toxicology. Elsevier B.V., Amsterdam, NETHERLANDS, 17: 100142, (2021).
Resources
2 resources available
-
Supplement Data 1.docx
APPLICATION/VND.OPENXMLFORMATS-OFFICEDOCUMENT.WORDPROCESSINGML.DOCUMENT -
Supplement Data 2.xlsx
APPLICATION/VND.OPENXMLFORMATS-OFFICEDOCUMENT.SPREADSHEETML.SHEET
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Complete Metadata
| @type | dcat:Dataset |
|---|---|
| accessLevel | public |
| bureauCode |
[ "020:00" ] |
| contactPoint |
{ "fn": "Rogelio Tornero-Velez", "hasEmail": "mailto:tornero-velez.rogelio@epa.gov" } |
| description | Observed fup data obtained from the literature; SMILES structures obtained from Pubchem SDF files. This dataset is associated with the following publication: Yun, Y.E., R. Tornero-Velez, T. Purucker, D. Chang, and A.N. Edginton. Evaluation of Quantitative Structure Property Relationship algorithms for predicting plasma protein binding in humans. Computational Toxicology. Elsevier B.V., Amsterdam, NETHERLANDS, 17: 100142, (2021). |
| distribution |
[ { "title": "Supplement Data 1.docx", "mediaType": "application/vnd.openxmlformats-officedocument.wordprocessingml.document", "downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1520781/Supplement%20Data%201.docx" }, { "title": "Supplement Data 2.xlsx", "mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet", "downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1520781/Supplement%20Data%202.xlsx" } ] |
| identifier | https://doi.org/10.23719/1520781 |
| keyword |
[ "Environmentally Relevant", "PubChem", "QSPR", "cheminformatics", "plasma protein binding" ] |
| license | https://pasteur.epa.gov/license/sciencehub-license.html |
| modified | 2020-04-27 |
| 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.2020.100142" ] |
| rights |
null
|
| title | Evaluation of quantitative structure property relationship algorithms for predicting plasma protein binding in humans-UW-QSPR-Supplementary data |
