QSAR Modeling of Mutagenicity on Non-Congeneric Sets of Organic Compounds
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This chapter describes the interdisciplinary research where complex biochemical interactions of chemicals with the DNA is modeled with the aid of methods from artificial intelligence, quantum mechanics, statistical methods by analyzing relationships between the mutagenic activity of compounds and their structure. The overview is given on the use of artificial intelligence methods for the estimation of mutagenicity. The focus is on quantitative structure-activity relationships, the selection of molecular descriptors for the relationships and the efforts of modeling described in the literature.
KeywordsPartial Little Square Aromatic Amine Molecular Descriptor QSAR Model Descriptor Scale
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