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...

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Detalles Bibliográficos
Autores principales:	Castro, Eduardo Alberto, Fernández, Francisco Marcelo, Duchowicz, Pablo Román
Formato:	Articulo
Lenguaje:	Inglés
Publicado:	2005
Materias:	Ciencias Exactas Química QSPR–QSAR theory least squares method partial order ranking flexible descriptor enthalpy of formation from elements
Acceso en línea:	http://sedici.unlp.edu.ar/handle/10915/130947
Aporte de:	SEDICI (UNLP) de Universidad Nacional de La Plata

id	I19-R120-10915-130947
record_format	dspace
institution	Universidad Nacional de La Plata
institution_str	I-19
repository_str	R-120
collection	SEDICI (UNLP)
language	Inglés
topic	Ciencias Exactas Química QSPR–QSAR theory least squares method partial order ranking flexible descriptor enthalpy of formation from elements
spellingShingle	Ciencias Exactas Química QSPR–QSAR theory least squares method partial order ranking flexible descriptor enthalpy of formation from elements Castro, Eduardo Alberto Fernández, Francisco Marcelo Duchowicz, Pablo Román QSPR modeling of the enthalpy of formation based on Partial Order Ranking
topic_facet	Ciencias Exactas Química QSPR–QSAR theory least squares method partial order ranking flexible descriptor enthalpy of formation from elements
description	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.
format	Articulo Articulo
author	Castro, Eduardo Alberto Fernández, Francisco Marcelo Duchowicz, Pablo Román
author_facet	Castro, Eduardo Alberto Fernández, Francisco Marcelo Duchowicz, Pablo Román
author_sort	Castro, Eduardo Alberto
title	QSPR modeling of the enthalpy of formation based on Partial Order Ranking
title_short	QSPR modeling of the enthalpy of formation based on Partial Order Ranking
title_full	QSPR modeling of the enthalpy of formation based on Partial Order Ranking
title_fullStr	QSPR modeling of the enthalpy of formation based on Partial Order Ranking
title_full_unstemmed	QSPR modeling of the enthalpy of formation based on Partial Order Ranking
title_sort	qspr modeling of the enthalpy of formation based on partial order ranking
publishDate	2005
url	http://sedici.unlp.edu.ar/handle/10915/130947
work_keys_str_mv	AT castroeduardoalberto qsprmodelingoftheenthalpyofformationbasedonpartialorderranking AT fernandezfranciscomarcelo qsprmodelingoftheenthalpyofformationbasedonpartialorderranking AT duchowiczpabloroman qsprmodelingoftheenthalpyofformationbasedonpartialorderranking
bdutipo_str	Repositorios
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QSPR modeling of the enthalpy of formation based on Partial Order Ranking

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