Physicochemical Significance of Topological Parameters, Connectivity Indices and Information Content. Part 1: Correlation Studies in the Sets with Aromatic and Aliphatic Substituents
Anil Kumar Saxena · Quantitative Structure-Activity Relationships · 1995
Abstract Topological parameters like 1x, 2xv and IC1 are used in QSAR studies because of their simplicity of calculation. In the absence of their physicochemical significance, it is difficult to interpret the results of such QSAR studies in terms of mode or mechanism of action of the bioactive molecule. Keeping this in view, attempts have been made to interpret the empiricism of these parameters. The physicochemical significance of these parameters has been studied in different sets of compounds having one physicochemical parameter constant in each set. It has been observed that the connectivity index correlated to a greater extent with molar refractivity (MR) than with hydrophobic (π) or logP which may be due to the inherent relationship between MR, molecular weight, numbers of non‐hydrogen atoms in the molecule, surface, volume 1x and 2xv values. The information content did not show correlation with any of the physicochemical parameter considered.