QSARs for Plasma Protein Binding: Source Data and Predictions

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).

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  "020:00"
]

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  "020:000"
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[
  "https://doi.org/10.1021/acs.jcim.6b00291"
]