QSAR/QSPR Methods

Abstract

QSAR/QSPR analysis started with different classical approaches constituting the core concept of predictive modeling analysis in the context of structure–activity relationships. Such classical techniques have been based on various postulates and hypotheses. With the passage of time, various dimensional features have taken an important role in diagnosis of chemical information and thereby in the development of successful QSAR/QSPR models. Development of computer technology has provided an essential support for easy and accurate implementation of complex molecular modeling calculations and data generation. The present chapter provides an account of the classical QSAR/QSPR approaches along with glimpses of two- and three-dimensional QSAR/QSPR techniques. The impact of the usage of computer and computational chemistry techniques in the paradigm of QSAR/QSPR has also been discussed.