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 (0χR, 1χR and 2χR) in developing quantitative structure−activity relationships, QSAR; log P values of benzoic acid and its nuclear-substituted derivatives were used fo...

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Bibliographic Details
Published in:Journal of Chemical Information and Computer Sciences 2000-01, Vol.40 (1), p.57-62
Main Authors: Mandloi, Manorama, Sikarwar, Arun, Sapre, Nitin S, Karmarkar, Sneha, Khadikar, Padmakar V
Format: Article
Language:English
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Summary:In this study we have investigated the relative correlation potential of Wiener (W), Szeged (Sz), and molecular connectivity indices (0χR, 1χR and 2χR) 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 (mχR) and that the W, the Sz, and the 1χR indices have similar modeling potentials. 1χR gives slightly better results than both W and Sz. Other connectivity indices 0χR and 2χR correlate poorly with log P.
ISSN:0095-2338
1549-960X
DOI:10.1021/ci980139h