Linking electron ionization mass spectra of organic chemicals to toxicity endpoints through machine learning and experimentation
Song Hu, Guo‐Hong Liu, Jin Zhang, Jiachen Yan, Hongyu Zhou, Xiliang Yan
Topics & Concepts
Tetrahymena pyriformisToxicityQuantitative structure–activity relationshipBiological systemChemistryTest setSet (abstract data type)Biochemical engineeringArtificial intelligenceComputer scienceEnvironmental chemistryComputational chemistryMachine learningEngineeringBiochemistryBiologyOrganic chemistryTetrahymenaProgramming languageMetabolomics and Mass Spectrometry StudiesComputational Drug Discovery MethodsAdvanced Chemical Sensor Technologies