QSPR modeling of the octanol/water partition coefficient of alcohols by means of optimization of correlation weights of local graph invariants

A particular approach based on the concept of flexible topological descriptors, the so called “Optimization of Correlation Weights of Local Graph Invariants”, is applied to model the octanol/water partition coefficient of a representative set of 62 alcohols. Predictions are quite satisfactory and th...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Duchowicz, Pablo Román, Castro, Eduardo Alberto, Toropov, Andrey A.
Formato: Articulo
Lenguaje:Inglés
Publicado: 2004
Materias:
Química
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/164019
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-164019
record_format dspace
spelling I19-R120-10915-1640192024-03-19T20:10:21Z http://sedici.unlp.edu.ar/handle/10915/164019 QSPR modeling of the octanol/water partition coefficient of alcohols by means of optimization of correlation weights of local graph invariants Duchowicz, Pablo Román Castro, Eduardo Alberto Toropov, Andrey A. 2004 2024-03-19T18:03:30Z en Química A particular approach based on the concept of flexible topological descriptors, the so called “Optimization of Correlation Weights of Local Graph Invariants”, is applied to model the octanol/water partition coefficient of a representative set of 62 alcohols. Predictions are quite satisfactory and the numerical data improve previous results based on the application of a novel atomic-level-based AI topological descriptor. Some possible further extensions of the method are pointed out. Se aplica una aproximación particular basada en el concepto de descriptores topológicos flexibles, la denominada “Optimización de los Pesos de Correlación de Invariantes de Grafos Locales” al modelado del coeficiente de partición octanol/agua para un conjunto representativos de 2 alcoholes. Las predicciones son bastante satisfactorias y los resultados numéricos constituyen una mejora en resultados previos basados en la aplicación de un nuevo descriptor topológico, el denominado descriptor de nivel atómico de base AI. Finalmente, se destacan algunas posibles extensiones del método. Centro de Química Inorgánica Articulo Articulo http://creativecommons.org/licenses/by-nc-sa/4.0/ Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) application/pdf 29-42
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
spellingShingle Química
Duchowicz, Pablo Román
Castro, Eduardo Alberto
Toropov, Andrey A.
QSPR modeling of the octanol/water partition coefficient of alcohols by means of optimization of correlation weights of local graph invariants
topic_facet Química
description A particular approach based on the concept of flexible topological descriptors, the so called “Optimization of Correlation Weights of Local Graph Invariants”, is applied to model the octanol/water partition coefficient of a representative set of 62 alcohols. Predictions are quite satisfactory and the numerical data improve previous results based on the application of a novel atomic-level-based AI topological descriptor. Some possible further extensions of the method are pointed out.
format Articulo
Articulo
author Duchowicz, Pablo Román
Castro, Eduardo Alberto
Toropov, Andrey A.
author_facet Duchowicz, Pablo Román
Castro, Eduardo Alberto
Toropov, Andrey A.
author_sort Duchowicz, Pablo Román
title QSPR modeling of the octanol/water partition coefficient of alcohols by means of optimization of correlation weights of local graph invariants
title_short QSPR modeling of the octanol/water partition coefficient of alcohols by means of optimization of correlation weights of local graph invariants
title_full QSPR modeling of the octanol/water partition coefficient of alcohols by means of optimization of correlation weights of local graph invariants
title_fullStr QSPR modeling of the octanol/water partition coefficient of alcohols by means of optimization of correlation weights of local graph invariants
title_full_unstemmed QSPR modeling of the octanol/water partition coefficient of alcohols by means of optimization of correlation weights of local graph invariants
title_sort qspr modeling of the octanol/water partition coefficient of alcohols by means of optimization of correlation weights of local graph invariants
publishDate 2004
url http://sedici.unlp.edu.ar/handle/10915/164019
work_keys_str_mv AT duchowiczpabloroman qsprmodelingoftheoctanolwaterpartitioncoefficientofalcoholsbymeansofoptimizationofcorrelationweightsoflocalgraphinvariants
AT castroeduardoalberto qsprmodelingoftheoctanolwaterpartitioncoefficientofalcoholsbymeansofoptimizationofcorrelationweightsoflocalgraphinvariants
AT toropovandreya qsprmodelingoftheoctanolwaterpartitioncoefficientofalcoholsbymeansofoptimizationofcorrelationweightsoflocalgraphinvariants
_version_ 1807222708604239872

Ejemplares similares