Maximum Topological Distances Based Indices as Molecular Descriptors for Qspr. 3 - Calculation of Hydrophobicity of Polyaromatic Hydrocarbons

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

Suggested Citation: Suggested Citation

Tueros, Matías and Castro, Eduardo Alberto and Toropov, Andrey, Maximum Topological Distances Based Indices as Molecular Descriptors for Qspr. 3 - Calculation of Hydrophobicity of Polyaromatic Hydrocarbons (March 2001). Science Direct Working Paper No S1574-0331(04)70458-0, Available at SSRN: https://ssrn.com/abstract=2969499