Evaluation of Quantitative Structure Property Relationship Algorithms for Predicting Plasma Protein Binding in Humans.

ABSTRACT: The extent of plasma protein binding is an important compound-specific property that influences a compound's pharmacokinetic behavior and is a critical input parameter for predicting exposure in physiologically based pharmacokinetic (PBPK) modeling. When experimentally determined fraction unbound in plasma (fup) data are not available, quantitative structure-property relationship (QSPR) models can be used for prediction. Because available QSPR models were developed based on training sets containing pharmaceutical-like compounds, we compared their prediction accuracy for environmentally relevant and pharmaceutical compounds. Fup values were calculated using Ingle et al., Watanabe et al. and ADMET Predictor (Simulation Plus). The test set included 818 pharmaceutical and environmentally relev

SUBMITTER: Yun YE 

PROVIDER: S-EPMC8128700 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature