Prediction of cytochrome P450-mediated bioactivation using machine learning models and in vitro validation
Xin-Man Hu, Yan-Yao Hou, Xin-Ru Teng, Yong Liu, Yu Li, Wěi Li, Yan Li, Chun‐Zhi Ai
Topics & Concepts
Random forestMolecular descriptorMachine learningQuantitative structure–activity relationshipBayes' theoremArtificial intelligenceNaive Bayes classifierChemistrySupport vector machineComputer scienceComputational biologyPharmacologyBayesian probabilityMedicineBiologyComputational Drug Discovery MethodsPharmacogenetics and Drug MetabolismMetabolomics and Mass Spectrometry Studies