Abstract
Quantitative Structure Activity Relationship QSAR are mathematical models that seek to predict complicated physicochemical biological properties of chemicals from their simpler experimental or calculated properties QSAR enables the investigator to establishes a reliable quantitative relationship between structure and activity which will be used to derive an insilico model to predict the activity of novel molecules prior to their synthesis The past few decades have witnessed much advances in the development of computational models for the prediction of a wide span of biological and chemical activities that are beneficial for screening promising compounds with robust properties This review covers the concept history of QSAR and also the components involved in the development of QSAR models
Highlights
Quantitative structure – activity relationship (QSAR) modeling pertains to the construction of predictive models of biological activities as a function of structural and molecular information of a compound library
The concept of QSAR has typically been used for drug discovery and development and has gained wide application for correlating molecular information with biological activities and with other physicochemical properties, which has been termed quantitative structure – property relationship (QSPR)
QSAR is widely accepted predictive and diagnostic process used for finding associations between chemical structures and biological activity
Summary
Quantitative structure – activity relationship (QSAR) modeling pertains to the construction of predictive models of biological activities as a function of structural and molecular information of a compound library. The concept of QSAR has typically been used for drug discovery and development and has gained wide application for correlating molecular information with biological activities and with other physicochemical properties, which has been termed quantitative structure – property relationship (QSPR).
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