Quantitative Structure-Activity Relationships · 1985 · 48 citations · 17 references
PharmacyPharmacologyToxicologyAnesthesiaDrug DiscoveryStructure-activity RelationshipsAnesthetic PharmacologyQualitative Structure-activity RelationshipsQuantitative Structure-activity RelationshipsStructure-activity Relationship AnalysisChemical Structure-activity RelationshipsDescriptor-based ModelingDrug Toxicity ModelsMolecular Property-based Toxicity PredictionMultivariate ChemometricsPartial Least Squares RegressionQuantitative Structure-toxicity Relationship ModelingQuantitative Structure-toxicity Relationships
Abstract QSAR between anesthetic activity, toxicity, and a multi‐variate set of structural descriptors for a series of halogenated ethyl methyl ethers were analysed by the method of partial least squares in latent variables (PLS). A two dimensional model resulted describing 86% of the variance in anesthetic activity. A three dimensional model describes 87% of the variance in toxicity. A grouping of anesthetics according to their type of side effects was indicated by the data analysis.
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