Study on Topochemical Descriptors for Prediction of Physicochemical and Biological Properties of Molecules

Abstract

Topological descriptors are increasingly playing an important role in drug design mainly because of their simplicity amalgamated with efficiency in developing QSAR/QSPR models, which form the first step in drug design. Though a large number of topological descriptors/indices have been reported but only a handful of them have been successfully employed in SAR/SPR studies. One of the major limitations of topological descriptors is their degeneracy during quantification of the chemical structures. This is mainly because of their insensitivity to the presence as well as relative position(s) of the heteroatom(s) in a molecule. Therefore there is a strong need to develop novel indices with high discriminating power coupled with negligible degeneracy as well as to develop topochemical versions of existing topological indices for their potential application in QSAR/QSPR.