Articulo
QSPR modeling of the enthalpy of formation based on Partial Order Ranking
Registro en:
issn:0259-9791
issn:1572-8897
Autor
Castro, Eduardo Alberto
Fernández, Francisco Marcelo
Duchowicz, Pablo Román
Institución
Resumen
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. Facultad de Ciencias Exactas Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas