An Improved QSPR Modeling of Hydrocarbon Dipole Moments
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, Electrotopol...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Wiley
2004-01-01
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| Series: | The Scientific World Journal |
| Online Access: | http://dx.doi.org/10.1100/tsw.2004.193 |
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| _version_ | 1832563096757993472 |
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| author | Igor V. Nesterov Andrey A. Toropov Pablo R. Duchowicz Eduardo A. Castro |
| author_facet | Igor V. Nesterov Andrey A. Toropov Pablo R. Duchowicz Eduardo A. Castro |
| author_sort | Igor V. Nesterov |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-7c23932a0d294af7baf8cf8ad13ddcfb |
| institution | Kabale University |
| issn | 1537-744X |
| language | English |
| publishDate | 2004-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | The Scientific World Journal |
| spelling | doaj-art-7c23932a0d294af7baf8cf8ad13ddcfb2025-02-03T01:20:57ZengWileyThe Scientific World Journal1537-744X2004-01-01495696410.1100/tsw.2004.193An Improved QSPR Modeling of Hydrocarbon Dipole MomentsIgor V. Nesterov0Andrey A. Toropov1Pablo R. Duchowicz2Eduardo A. Castro3Scientifical Research Institute Algorithm-Engineering, F. Khodjaev Street 34, 700025 Tashkent, UzbekistanScientifical Research Institute Algorithm-Engineering, F. Khodjaev Street 34, 700025 Tashkent, UzbekistanINIFTA, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Diagonal 113 y 64, Sucursal 4, C. C. 16, La Plata 1900, ArgentinaINIFTA, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Diagonal 113 y 64, Sucursal 4, C. C. 16, La Plata 1900, ArgentinaDipole 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.http://dx.doi.org/10.1100/tsw.2004.193 |
| spellingShingle | Igor V. Nesterov Andrey A. Toropov Pablo R. Duchowicz Eduardo A. Castro An Improved QSPR Modeling of Hydrocarbon Dipole Moments The Scientific World Journal |
| title | An Improved QSPR Modeling of Hydrocarbon Dipole Moments |
| title_full | An Improved QSPR Modeling of Hydrocarbon Dipole Moments |
| title_fullStr | An Improved QSPR Modeling of Hydrocarbon Dipole Moments |
| title_full_unstemmed | An Improved QSPR Modeling of Hydrocarbon Dipole Moments |
| title_short | An Improved QSPR Modeling of Hydrocarbon Dipole Moments |
| title_sort | improved qspr modeling of hydrocarbon dipole moments |
| url | http://dx.doi.org/10.1100/tsw.2004.193 |
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