Definitions for quantitative structure-activity relationship

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U.S. National Library of Medicine

  1. Quantitative Structure-Activity Relationship

    A quantitative prediction of the biological, ecotoxicological or pharmaceutical activity of a molecule. It is based upon structure and activity information gathered from a series of similar compounds.

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  1. Quantitative structure–activity relationship

    Quantitative structure–activity relationship models are regression or classification models used in the chemical and biological sciences and engineering. Like other regression models, QSAR regression models relate a set of "predictor" variables to the potency of the response variable, while classification QSAR models relate the predictor variables to a categorical value of the response variable. In QSAR modeling, the predictors consist of physico-chemical properties or theoretical molecular descriptors of chemicals; the QSAR response-variable could be a biological activity of the chemicals. QSAR models first summarize a supposed relationship between chemical structures and biological activity in a data-set of chemicals. Second, QSAR models predict the activities of new chemicals. Related terms include quantitative structure–property relationships when a chemical property is modeled as the response variable. As an example, biological activity can be expressed quantitatively as the concentration of a substance required to give a certain biological response.

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