Maximum Topological Distances Based Indices as Molecular Descriptors for Qspr. 3 - Calculation of Hydrophobicity of Polyaromatic Hydrocarbons
Science Direct Working Paper No S1574-0331(04)70458-0
13 Pages Posted: 30 May 2017 Last revised: 23 Dec 2017
Date Written: March 2001
Maximum topological distances based indices are used together with standard ones to compute hydrophobicity of polyaromatic hydrocarbons. Several variables and higher-order regression equations are computed and they show to be excellent predictors for the chosen physical-chemistry property. This new alternative seems to be a better way than the usual manner to derive global topological indices for QSPR. Some possible future extensions are pointed out.
Keywords: Detour matrix, Hydrophobicity, Topological indices, Polyaromatic hydrocarbons, QSAR, QSPR theory
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