Improved molecular descriptors based on the optimization of correlation weights of local graph invariants

We report the calculation of boiling points for several alkyl alcohols through the use of improved molecular descriptors based on the optimization of correlation weights of local invariants of graphs. As local invariants we have used the presence of different chemical elements (i.e. C, H, and O) and...

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Detalles Bibliográficos
Autores principales: Krenkel, Germán, Castro, Eduardo A., Toropov, Andrey A.
Formato: Articulo
Lenguaje:Inglés
Publicado: 2001
Materias:
Ingeniería
Ciencias Exactas
Química
alkyl alcohols
boiling points
correlation weights
flexible descriptors
local graph invariants
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/37868
http://www.mdpi.com/1422-0067/2/2/57
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-37868
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ingeniería
Ciencias Exactas
Química
alkyl alcohols
boiling points
correlation weights
flexible descriptors
local graph invariants
spellingShingle Ingeniería
Ciencias Exactas
Química
alkyl alcohols
boiling points
correlation weights
flexible descriptors
local graph invariants
Krenkel, Germán
Castro, Eduardo A.
Toropov, Andrey A.
Improved molecular descriptors based on the optimization of correlation weights of local graph invariants
topic_facet Ingeniería
Ciencias Exactas
Química
alkyl alcohols
boiling points
correlation weights
flexible descriptors
local graph invariants
description We report the calculation of boiling points for several alkyl alcohols through the use of improved molecular descriptors based on the optimization of correlation weights of local invariants of graphs. As local invariants we have used the presence of different chemical elements (i.e. C, H, and O) and the existence of different vertex degree values (i.e. 1, 2, 3 and 4). The inherent flexibility of the chosen molecular descriptor seems to be rather suitable to obtain satisfactory enough predictions of the property under study. Comparison with other similar approximation reveals a very good behavior of the present method. The use of higher order polynomials do not seem to be necessary to improve results regarding the simple linear fitting equations. Some possible future extensions are pointed out in order to achieve a more definitive conclusion about this approximation.
format Articulo
Articulo
author Krenkel, Germán
Castro, Eduardo A.
Toropov, Andrey A.
author_facet Krenkel, Germán
Castro, Eduardo A.
Toropov, Andrey A.
author_sort Krenkel, Germán
title Improved molecular descriptors based on the optimization of correlation weights of local graph invariants
title_short Improved molecular descriptors based on the optimization of correlation weights of local graph invariants
title_full Improved molecular descriptors based on the optimization of correlation weights of local graph invariants
title_fullStr Improved molecular descriptors based on the optimization of correlation weights of local graph invariants
title_full_unstemmed Improved molecular descriptors based on the optimization of correlation weights of local graph invariants
title_sort improved molecular descriptors based on the optimization of correlation weights of local graph invariants
publishDate 2001
url http://sedici.unlp.edu.ar/handle/10915/37868
http://www.mdpi.com/1422-0067/2/2/57
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AT castroeduardoa improvedmoleculardescriptorsbasedontheoptimizationofcorrelationweightsoflocalgraphinvariants
AT toropovandreya improvedmoleculardescriptorsbasedontheoptimizationofcorrelationweightsoflocalgraphinvariants
bdutipo_str Repositorios
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