QSAR Studies as Strategic Approach in Drug Discovery

Abstract

The QSAR models are useful for various purposes including the prediction of activities of untested chemicals. It helps in the rational design of drugs by computer aided tools via molecular modeling, simulation and virtual screening of promising candidates prior to synthesis. In order to achieve a reliable statistical model for predicting the behaviors of new chemical entities, quantitative structure activity relationship (QSAR) have been used for decades to establish connections between the physicochemical properties of chemicals and their biological activities. The fundamental concept of formalism is that the biological differences in the compounds have a difference in structural properties. The atom, groups or molecular characteristics of ligands affinity to its sites, inhibition constants, frequency constants, and more biological endpoints have been linked with the classic QSAR studies such as lipophilicity, polarization, electronic and steric properties (hansch analysis) and basic structural characteristics (free wilson analysis).