Ensemble machine learning to evaluate the in vivo acute oral toxicity and in vitro human acetylcholinesterase inhibitory activity of organophosphates
Liangliang Wang, Junjie Ding, Peichang Shi, Li Fu, Pan Li, Jia-Hao Tian, Dongsheng Cao, Hui Jiang, Xiaoqin Ding
Topics & Concepts
Quantitative structure–activity relationshipAcetylcholinesteraseApplicability domainAcute toxicityRobustness (evolution)Molecular descriptorMachine learningToxicityComputer scienceChemistryComputational biologyArtificial intelligenceBiologyEnzymeBiochemistryOrganic chemistryGeneComputational Drug Discovery MethodsCholinesterase and Neurodegenerative DiseasesPesticide Exposure and Toxicity