First report on chemometric modeling of hydrolysis half-lives of organic chemicals
Pathan Mohsin Khan, Anna Lombardo, Emilio Benfenati, Kunal Roy
Topics & Concepts
Partial least squares regressionHydrolysisQuantitative structure–activity relationshipChemistryMolecular descriptorEtherBiological systemBiochemical engineeringOrganic chemistryComputer scienceMachine learningStereochemistryEngineeringBiologyComputational Drug Discovery MethodsMetabolomics and Mass Spectrometry StudiesAnalytical Chemistry and Chromatography