Development of a 2D-QSAR Model for Tissue-to-Plasma Partition Coefficient Value with High Accuracy Using Machine Learning Method, Minimum Required Experimental Values, and Physicochemical Descriptors
Koichi Handa, Seishiro Sakamoto, Michiharu Kageyama, Takeshi Iijima
Topics & Concepts
Quantitative structure–activity relationshipPhysiologically based pharmacokinetic modellingMolecular descriptorPartition coefficientBiological systemMathematicsIn silicoCoefficient of determinationMachine learningArtificial intelligenceComputer scienceStatisticsChemistryPharmacokineticsBioinformaticsBiologyChromatographyBiochemistryGeneComputational Drug Discovery MethodsMachine Learning in BioinformaticsHeat shock proteins research