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quantitative structure-activity relationships

A mathematical relationship between a quantifiable aspect of chemical structure and a chemical property or reactivity or a well defined biological activity, such as toxicity. Using a sample set of chemicals, a relationship is established between one or many physical-chemical properties a chemical possesses due to its structure and a chemical property or biological activity of concern. This mathematical expression is then used to predict the chemical property or biological response expected from other chemicals with similar structures. It is based on the presumption that similar molecules or chemical structures have similar properties or biological activities or toxicity potential.
Concept Schemes:
Entry Terms:
  • quantitative structure-property relationships
  • quantitative structure activity relationships
  • QSAR (quantitative structure-activity relationships)
  • quantitative structure property relationship
  • QSPR (quantitative structure property relationship)
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RDF/XMLCreated 2006-01-19, last modified 2020-02-26
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