What does QSAR mean in Unclassified?

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. In a nutshell, QSAR and QSPR tries to discern the relationship between molecular descriptors that describe the unique physicochemical properties of the set of compounds of interest with their respective biological activity or chemical property. For example, biological activity can be expressed quantitatively as the concentration of a substance required to give a certain biological response. Additionally, when physicochemical properties or structures are expressed by numbers, one can find a mathematical relationship, or quantitative structure-activity relationship, between the two. The mathematical expression, if carefully validated can then be used to predict the modeled response of other chemical structures, by carefully verifying the Applicability domain.

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