Comparison of novel descriptors .SIGMA.S0 and .MU.2/.ALPHA. with topological indices in quantitative structure-activity relationships analyses.
HIDEKO KAWAKI, Yoshio Sasaki · Chemical and Pharmaceutical Bulletin · 1988
The shape index nκ(n=1, 2, 3) proposed by Kier, as one of the topological indices, as well as the branching index (B. I.) and molecular connectivity χ, have been used as effective descriptors in quantitative structure-activity relationships (QSAR) analyses. These three descriptors are nonenergetic and belong to the category of the entropy of information, but not that of thermodynamics.They are linearly related with S°298 (g), rather than δS°, indicating the contributions of both dispersion and repulsive forces.The results of regression analyses of the binding of substituted phenyl glycosides to concanavalin A using the novel QSAR descriptors δS° and μ2/α suggest that they are superior to κ.