Using chemical structure information to develop predictive models for in vitro toxicokinetic parameters to inform high-throughput risk-assessment
Prachi Pradeep, Grace Patlewicz, Robert G. Pearce, John F. Wambaugh, Barbara A. Wetmore, Richard Judson
Topics & Concepts
In silicoRegressionToxicokineticsMean squared errorApplicability domainChemistryTest setRegression analysisExtrapolationSet (abstract data type)Computational biologyBiological systemComputer scienceData miningQuantitative structure–activity relationshipStatisticsMathematicsMachine learningBiologyToxicityBiochemistryProgramming languageOrganic chemistryGeneComputational Drug Discovery MethodsEffects and risks of endocrine disrupting chemicalsAnalytical Chemistry and Chromatography