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2001•Journal of Chemical Information and Computer SciencesRequires access

A Novel PI Index and Its Applications to QSPR/QSAR Studies

Padmakar V. Khadikar, Sneha Karmarkar, Vijay K. Agrawal

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Abstract

A novel topological index, PI (Padmakar-Ivan index), is derived in this paper. The index is very simple to calculate and has disseminating power similar to that of the Wiener (W) and the Szeged (Sz) indices. The comprehensive studies show that the proposed PI index correlates highly with W and Sz as well as with physicochemical properties and biological activities of a large number of diversified and complex compounds. The proposed PI index promises to be a useful parameter in the QSPR/QSAR studies. The stability of each model is demonstrated by applying cross-validation test. Furthermore, more favorable comparison with other representative indices such as the Randic index is also made in order to establish the predictive ability of the PI index. The results have shown that in several cases the PI index gave better results.

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What this paper is about

A novel topological index, PI (Padmakar-Ivan index), is derived in this paper. The index is very simple to calculate and has disseminating power similar to that of the Wiener (W) and the Szeged (Sz) indices. The comprehensive studies show that the proposed PI index correlates highly with W and Sz as well as with physicochemical properties and biological activities of a large number of diversified and complex compounds. The proposed PI index promises to be a useful parameter in the QSPR/QSAR studies. The stability of each model is demonstrated by applying cross-validation test. Furthermore, more favorable comparison with other representative indices such as the Randic index is also made in order to establish the predictive ability of the PI index. The results have shown that in several cases the PI index gave better results.

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Available abstract

A novel topological index, PI (Padmakar-Ivan index), is derived in this paper. The index is very simple to calculate and has disseminating power similar to that of the Wiener (W) and the Szeged (Sz) indices. The comprehensive studies show that the proposed PI index correlates highly with W and Sz as well as with physicochemical properties and biological activities of a large number of diversified and complex compounds. The proposed PI index promises to be a useful parameter in the QSPR/QSAR studies. The stability of each model is demonstrated by applying cross-validation test. Furthermore, more favorable comparison with other representative indices such as the Randic index is also made in order to establish the predictive ability of the PI index. The results have shown that in several cases the PI index gave better results.

Key concepts: Quantitative structure–activity relationship, Topological index, Index (typography), Pi, Mathematics, Chemistry, Computer science, Stereochemistry

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