PubMed · 2004 · 18 citations · 11 references
PharmacyMedicinal ChemistryToxicologyDrug DesignDrug DiscoveryStructure-activity RelationshipsCytotoxicity AssessmentCytotoxicity EvaluationMolecular Mechanisms Of ToxicityQuantitative Structure-activity RelationshipsStructure-activity Relationship AnalysisStructure-metabolism RelationshipsChemical Structure-activity RelationshipsCytotoxicity AssaysDrug Cytotoxicity TestingQuantitative Structure-metabolism RelationshipsQuantitative Structure-toxicity Relationship ModelingQuantitative Structure-toxicity RelationshipsStructure - Metabolism Relationship AnalysisStructure-activity Relationship Modeling
This article focuses on the application of quantitative structure-activity relationships (QSARs) and quantitative structure-toxicity relationships (QSTRs) to metabolic pathways that can induce cytotoxicity. The different methods for carrying out QSAR studies are reviewed, with their advantages and disadvantages being outlined. Furthermore, we propose a novel approach for linking metabolism to toxicity and for using QSTRs to evaluate these effects. This approach could provide a more complete evaluation of new chemical entities for drug discovery or xenobiotic cytotoxicity mechanism screening.
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