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

Autores
Marino, Damián José Gabriel; Castro, Eduardo Alberto; Toropov, Andrey
Año de publicación
2006
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
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.
Facultad de Ciencias Exactas
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Centro de Investigaciones del Medio Ambiente
Materia
Ciencias Exactas
Química
Anti-HIV-1 activity
Correlation weight of local graph invariants
Flexible topological descriptors
QSAR Modeling
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/84875
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/84875
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling Improved QSAR modeling of anti-HIV-1 acivities by means of the optimized correlation weights of local graph invariantsMarino, Damián José GabrielCastro, Eduardo AlbertoToropov, AndreyCiencias ExactasQuímicaAnti-HIV-1 activityCorrelation weight of local graph invariantsFlexible topological descriptorsQSAR ModelingWe 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.Facultad de Ciencias ExactasInstituto de Investigaciones Fisicoquímicas Teóricas y AplicadasCentro de Investigaciones del Medio Ambiente2006info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf135-148http://sedici.unlp.edu.ar/handle/10915/84875enginfo:eu-repo/semantics/altIdentifier/issn/1895-1066info:eu-repo/semantics/altIdentifier/doi/10.1007/s11532-005-0010-0info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-10-15T11:08:07Zoai:sedici.unlp.edu.ar:10915/84875Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-15 11:08:07.71SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Improved QSAR modeling of anti-HIV-1 acivities by means of the optimized correlation weights of local graph invariants
title Improved QSAR modeling of anti-HIV-1 acivities by means of the optimized correlation weights of local graph invariants
spellingShingle Improved QSAR modeling of anti-HIV-1 acivities by means of the optimized correlation weights of local graph invariants
Marino, Damián José Gabriel
Ciencias Exactas
Química
Anti-HIV-1 activity
Correlation weight of local graph invariants
Flexible topological descriptors
QSAR Modeling
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
dc.creator.none.fl_str_mv Marino, Damián José Gabriel
Castro, Eduardo Alberto
Toropov, Andrey
author Marino, Damián José Gabriel
author_facet Marino, Damián José Gabriel
Castro, Eduardo Alberto
Toropov, Andrey
author_role author
author2 Castro, Eduardo Alberto
Toropov, Andrey
author2_role author
author
dc.subject.none.fl_str_mv Ciencias Exactas
Química
Anti-HIV-1 activity
Correlation weight of local graph invariants
Flexible topological descriptors
QSAR Modeling
topic Ciencias Exactas
Química
Anti-HIV-1 activity
Correlation weight of local graph invariants
Flexible topological descriptors
QSAR Modeling
dc.description.none.fl_txt_mv 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.
Facultad de Ciencias Exactas
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Centro de Investigaciones del Medio Ambiente
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.
publishDate 2006
dc.date.none.fl_str_mv 2006
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://sedici.unlp.edu.ar/handle/10915/84875
url http://sedici.unlp.edu.ar/handle/10915/84875
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/1895-1066
info:eu-repo/semantics/altIdentifier/doi/10.1007/s11532-005-0010-0
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.format.none.fl_str_mv application/pdf
135-148
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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score 13.22299

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