A comparative QSAR study using Wiener, Szeged, and molecular connectivity indices
In this study we have investigated the relative correlation potential of Wiener (W), Szeged (Sz), and molecular connectivity indices (0chiR, 1chiR and 2chiR) in developing quantitative structure-activity relationships, QSAR; log P values of benzoic acid and its nuclear-substituted derivatives were used for this purpose. The statistical analyses for univariate and multivariate correlations had indicated that both W and Sz are closely related to the connectivity indices (mchiR) and that the W, the Sz, and the 1chiR indices have similar modeling potentials. 1chiR gives slightly better results than both W and Sz. Other connectivity indices 0chiR and 2chiR correlate poorly with log P.
Mandloi
M
Department of Chemistry, Model Autonomous Holkar College, Indore India.
Sikarwar
A
Sapre
NS
Karmarkar
S
Khadikar
PV