An Improved Qspr Modeling of Hydrocarbon Dipole Moments
Science Direct Working Paper No S1574-0331(04)70189-7
12 Pages Posted: 7 Jun 2017 Last revised: 6 Jan 2018
Date Written: April 2004
Dipole moments of hydrocarbons are not an easy property to model with conventional 2D descriptors. A comparison of the performance of the most common used sets of topological descriptors is presented, each set containing descriptors derived from the regular and Detour distance matrix, Electrotopological State Indexes, and the basic number of atoms of each type and bonds. Data were taken on a representative set of 35 hydrocarbon dipole moments previously reported and the classical Multivariable Regression Analysis for establishing the models is employed.
Keywords: Dipole moments, Hydrocarbons, QSPR, Topological descriptors, Molecular connectivity method, Multivariable Regression Analysis, E-State Indexes
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