QSPR modeling of the enthalpy of formation based on Partial Order Ranking
A new predictive method based on Partial Order Ranking is introduced in the realm of the QSPR–QSAR Theory using a single descriptor as variable and which is simple enough to perform calculations by hand. Comparisons are made with a model relying on the Least Squares Method subjected to the modeling...
Guardado en:
| Autores principales: | , , |
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| Formato: | Articulo |
| Lenguaje: | Inglés |
| Publicado: |
2005
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| Materias: | |
| Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/130947 |
| Aporte de: |
| Sumario: | A new predictive method based on Partial Order Ranking is introduced in the realm of the QSPR–QSAR Theory using a single descriptor as variable and which is simple enough to perform calculations by hand. Comparisons are made with a model relying on the Least Squares Method subjected to the modeling of the Enthalpy of Formation from Elements exhibed by a set of 51 hydrocarbon molecules by means of a flexible type descriptor. The results achieved with the proposed method are quite satisfactory and its future aplicability seems to be very promising. |
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