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Published in:
2015 | OriginalPaper | Chapter
1. QSAR/QSPR Modeling: Introduction
Authors : Kunal Roy, Supratik Kar, Rudra Narayan Das
Published in: A Primer on QSAR/QSPR Modeling
Publisher: Springer International Publishing
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Abstract
Development of predictive quantitative structure–activity relationship (QSAR) models plays a significant role in the design of purpose-specific fine chemicals including pharmaceuticals. Considering the wide application of different types of chemicals in human life, QSAR modeling is a useful tool for prediction of biological activity, physicochemical property, and toxicological responses of untested chemical compounds. Descriptors play a crucial role in the development of any QSAR model since they represent quantitatively the encoded chemical information. They not only help in the derivation of a mathematical correlation between the chemical structure information and the response of interest, but also enable exploration of the mechanistic aspect involved in a biochemical process. QSAR analysis is now widely employed as a rational tool for the prediction and design of chemicals of health benefits, industrial/laboratory process, or household applications.