QSARs for Plasma Protein Binding: Source Data and Predictions

Metadata Updated: November 12, 2020

The dataset has all of the information used to create and evaluate 3 independent QSAR models for the fraction of a chemical unbound by plasma protein (Fub) for environmentally relevant chemicals. In vitro plasma protein values for 1245 pharmaceuticals and 406 ToxCast chemicals were collected from the literature (Obach 2008, Zhu 2013, Wetmore 2012, Wetmore 2015). The 21 descriptors calculated by MOE that were used in the models are included, as is an acid/base/neutral/zwitterions classification based on ionization percentages calculated in ADMET Predictor. Finally, the dataset includes the in silico Fub predictions for each chemical from the constructed k-nearest neighbor, support vector machine, and random forest QSAR models, as well as a consensus (average) prediction.

This dataset is associated with the following publication: Ingle, B., R. Tornero-Velez, J. Nichols, and B. Veber. Informing the Human Plasma Protein Binding of Environmental Chemicals by Machine Learning in the Pharmaceutical Space: Applicability Domain and Limits of Predictability. Journal of Chemical Information and Modeling. American Chemical Society, Washington, DC, USA, 56(11): 2243-2252, (2016).

Access & Use Information

Public: This dataset is intended for public access and use. License: See this page for license information.

Downloads & Resources

References

https://doi.org/10.1021/acs.jcim.6b00291

Dates

Metadata Created Date November 12, 2020
Metadata Updated Date November 12, 2020

Metadata Source

Harvested from EPA ScienceHub

Additional Metadata

Resource Type Dataset
Metadata Created Date November 12, 2020
Metadata Updated Date November 12, 2020
Publisher U.S. EPA Office of Research and Development (ORD)
Unique Identifier Unknown
Maintainer
Identifier A-rbpk-569
Data Last Modified 2016-08-26
Public Access Level public
Bureau Code 020:00
Schema Version https://project-open-data.cio.gov/v1.1/schema
Data Dictionary https://pasteur.epa.gov/uploads/569/documents/DataDictionary_PPB_JCIM.docx
Data Dictionary Type application/vnd.openxmlformats-officedocument.wordprocessingml.document
Harvest Object Id c1ec6614-873d-4c9b-968a-f560511fc057
Harvest Source Id 04b59eaf-ae53-4066-93db-80f2ed0df446
Harvest Source Title EPA ScienceHub
License https://pasteur.epa.gov/license/sciencehub-license.html
Program Code 020:000
Publisher Hierarchy U.S. Government > U.S. Environmental Protection Agency > U.S. EPA Office of Research and Development (ORD)
Related Documents https://doi.org/10.1021/acs.jcim.6b00291
Source Datajson Identifier True
Source Hash 79810b7b67513ea34fc383b114204f67e7f677ce
Source Schema Version 1.1

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