An Improved QSPR Modeling of Hydrocarbon Dipole Moments
Igor V. NesterovScientifical Research Institute Algorithm-Engineering, F. Khodjaev Street 34, 700025 Tashkent, UzbekistanAndrey A. ToropovScientifical Research Institute Algorithm-Engineering, F. Khodjaev Street 34, 700025 Tashkent, UzbekistanPablo R. DuchowiczScientifical Research Institute Algorithm-EngineeringEduardo A. CastroINIFTA, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Diagonal 113 y 64, Sucursal 4, C. C. 16, La Plata 1900, Argentina
2004en
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Litsenziya: cc-by
ABI
Annotatsiya
Dipole moments of hydrocarbons are not an easy property to model with conventional 2D descriptors. A comparison of the performance of the most commonly used sets of topological descriptors is presented, each set containing descriptors derived from the regular and Detour distance matrix, Electrotopological State Indices, 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.
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