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Novel distance-based atom-type topological indices DAI for QSPR/QSAR studies of alcohols

Novel distance-based atom-type topological indices DAI for QSPR/QSAR studies of alcohols

Journal of Molecular Modeling 12(6): 749-756

In this work, we propose a distance-based atom-type topological index (DAI) for quantitative structure-property/activity relationship (QSPR/QSAR) studies. The newly constructed index, which codes the structural environment of each atom type in a molecule, can be calculated simply. These atom-type topological indices, along with our recently proposed Lu index, were used to construct QSPR/QSAR models for several representative physical properties and biological activities of several data sets of alcohols with a range of non-hydrogen atoms by using multiple linear regression (MLR) analysis. The efficiency of these indices is verified by high quality QSPR models. The results indicate that the combined use of Lu and DAI indices promises to be a useful method for QSPR/QSAR analysis of complex compounds.

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Accession: 049715858

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PMID: 16411077

DOI: 10.1007/s00894-005-0089-4

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