On a Fragment Approach to Structure‐activity Correlations
Milan Randić, Peter C. Jurs · Quantitative Structure-Activity Relationships · 1989
Abstract In searching for better structure‐activity correlations frequently one considers various fragments as the underlying key elements for improving the correlation. We address here the search for useful fragments and discuss some criteria for their selection. The approach, which is essentially a graph theoretical one, is based on characterization of fragments by suitably weighted paths. As an illustration we re‐examined the correlation between the antiviral activity of a series of alkyl substituted benzimidazoles and their structures represented by connectivity indices. Fragment path numbers provide an alternative representation which allows additional discussion and additional conclusions concerning QSAR applications.