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A machine learning-based QSAR model reveals important molecular features for understanding the potential inhibition mechanism of ionic liquids to acetylcholinesterase

Xuri Wu, Jixiang Gong, Suyu Ren, Feng Tan, Yan Wang, Hongxia Zhao

2024The Science of The Total Environment27 citationsDOI

Topics & Concepts

Quantitative structure–activity relationshipAcetylcholinesteraseChemistryAchéMolecular descriptorRandom forestRobustness (evolution)Active siteEnzymeStereochemistryArtificial intelligenceComputer scienceBiochemistryGeneComputational Drug Discovery MethodsIonic liquids properties and applicationsCholinesterase and Neurodegenerative Diseases
A machine learning-based QSAR model reveals important molecular features for understanding the potential inhibition mechanism of ionic liquids to acetylcholinesterase | Litcius