Improved QSAR modeling of anti-HIV-1 acivities by means of the optimized correlation weights of local graph invariants

We report the results derived from the use of molecular descriptors calculated with the correlation weights (CWs) of local graph invariants for modeling of anti-HIV-1 potencies of two groups of reverse transcriptase inhibitors. The presence of different chemical elements in the molecular structure o...

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Detalles Bibliográficos
Autores principales:	Marino, Damián José Gabriel, Castro, Eduardo Alberto, Toropov, Andrey
Formato:	Articulo
Lenguaje:	Inglés
Publicado:	2006
Materias:	Ciencias Exactas Química Anti-HIV-1 activity Correlation weight of local graph invariants Flexible topological descriptors QSAR Modeling
Acceso en línea:	http://sedici.unlp.edu.ar/handle/10915/84875
Aporte de:	SEDICI (UNLP) de Universidad Nacional de La Plata

id	I19-R120-10915-84875
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 Anti-HIV-1 activity Correlation weight of local graph invariants Flexible topological descriptors QSAR Modeling
spellingShingle	Ciencias Exactas Química Anti-HIV-1 activity Correlation weight of local graph invariants Flexible topological descriptors QSAR Modeling Marino, Damián José Gabriel Castro, Eduardo Alberto Toropov, Andrey Improved QSAR modeling of anti-HIV-1 acivities by means of the optimized correlation weights of local graph invariants
topic_facet	Ciencias Exactas Química Anti-HIV-1 activity Correlation weight of local graph invariants Flexible topological descriptors QSAR Modeling
description	We report the results derived from the use of molecular descriptors calculated with the correlation weights (CWs) of local graph invariants for modeling of anti-HIV-1 potencies of two groups of reverse transcriptase inhibitors. The presence of different chemical elements in the molecular structure of the inhibitors and the Morgan extended connectivity values of zeroth-, first-, and second order have been examined as local graph invariants in the labeled hydrogen-filled graphs. We have computed via Monte Carlo optimization procedure the values of CWs which produce the largest possible correlation coefficient between the numerical data on the anti-HIV-1 potencies and those values of the descriptors on the training set. The model of the anti-HIV-1 activity obtained with compounds of training set by means of optimization of correlation weights of chemical elements present together with Morgan extended connectivity of first order makes up a sensible model for a satisfactory prediction of the endpoints of the compounds belonging to the test set.
format	Articulo Articulo
author	Marino, Damián José Gabriel Castro, Eduardo Alberto Toropov, Andrey
author_facet	Marino, Damián José Gabriel Castro, Eduardo Alberto Toropov, Andrey
author_sort	Marino, Damián José Gabriel
title	Improved QSAR modeling of anti-HIV-1 acivities by means of the optimized correlation weights of local graph invariants
title_short	Improved QSAR modeling of anti-HIV-1 acivities by means of the optimized correlation weights of local graph invariants
title_full	Improved QSAR modeling of anti-HIV-1 acivities by means of the optimized correlation weights of local graph invariants
title_fullStr	Improved QSAR modeling of anti-HIV-1 acivities by means of the optimized correlation weights of local graph invariants
title_full_unstemmed	Improved QSAR modeling of anti-HIV-1 acivities by means of the optimized correlation weights of local graph invariants
title_sort	improved qsar modeling of anti-hiv-1 acivities by means of the optimized correlation weights of local graph invariants
publishDate	2006
url	http://sedici.unlp.edu.ar/handle/10915/84875
work_keys_str_mv	AT marinodamianjosegabriel improvedqsarmodelingofantihiv1acivitiesbymeansoftheoptimizedcorrelationweightsoflocalgraphinvariants AT castroeduardoalberto improvedqsarmodelingofantihiv1acivitiesbymeansoftheoptimizedcorrelationweightsoflocalgraphinvariants AT toropovandrey improvedqsarmodelingofantihiv1acivitiesbymeansoftheoptimizedcorrelationweightsoflocalgraphinvariants
bdutipo_str	Repositorios
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Improved QSAR modeling of anti-HIV-1 acivities by means of the optimized correlation weights of local graph invariants

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