Prediction of permeability across intestinal cell monolayers for 219 disparate chemicals using in vitro experimental coefficients in a pH gradient system and in silico analyses by trivariate linear regressions and machine learning
Yusuke Kamiya, Asuka Omura, Riku Hayasaka, Rie Saito, Izumi Sano, Kentaro Handa, Junya Ohori, Masato Kitajima, Fumiaki Shono, Kimito Funatsu, Hiroshi Yamazaki
Topics & Concepts
In silicoChemistryEffluxPermeability (electromagnetism)In vitroLinear regressionBiophysicsChromatographyBiochemistryBiologyMembraneMathematicsGeneStatisticsComputational Drug Discovery MethodsAnalytical Chemistry and ChromatographyDrug Transport and Resistance Mechanisms