Methodologies QSAR/QSPR/QSTR: Current state and perspectives

Autores
Maguna, Fabiana Paola; Nuñez, María Beatriz; Okulik, Nora Beatriz; Castro, Eduardo Alberto
Año de publicación
2008
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The structure-properties relationships have since long been considered a vital component of drug discovery and development, providing significant insights into the role of molecular properties in the biological activity of similar and unrelated compounds. The objective of this article is to describe the concepts and theories that form the foundation of the traditional and contemporary approaches to QSAR/QSPR/QSTR modeling. Relevant descriptors, observations and examples are presented, pointing out problems that may be encountered, suggesting alternative ways for avoiding pitfalls, and citing pertinent references that should be consulted for more details on specific applications. Consideration of the concepts outlined in this paper may facilitate future advancement of these methodologies and encourage the participation of scientists not presently engaged in this line of research, which is by necessity multi-disciplinary in nature.
Fil: Maguna, Fabiana Paola. Universidad Nacional del Nordeste. Facultad de Agroindustrias; Argentina
Fil: Nuñez, María Beatriz. Universidad Nacional del Nordeste. Facultad de Agroindustrias; Argentina
Fil: Okulik, Nora Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Nordeste. Facultad de Agroindustrias; Argentina
Fil: Castro, Eduardo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Materia
Qsar
Molecular Descriptors
3d-Molecular Analysis
Drug Development
Receptor Binding
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/60124
Acceder
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spelling Methodologies QSAR/QSPR/QSTR: Current state and perspectivesMaguna, Fabiana PaolaNuñez, María BeatrizOkulik, Nora BeatrizCastro, Eduardo AlbertoQsarMolecular Descriptors3d-Molecular AnalysisDrug DevelopmentReceptor Bindinghttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The structure-properties relationships have since long been considered a vital component of drug discovery and development, providing significant insights into the role of molecular properties in the biological activity of similar and unrelated compounds. The objective of this article is to describe the concepts and theories that form the foundation of the traditional and contemporary approaches to QSAR/QSPR/QSTR modeling. Relevant descriptors, observations and examples are presented, pointing out problems that may be encountered, suggesting alternative ways for avoiding pitfalls, and citing pertinent references that should be consulted for more details on specific applications. Consideration of the concepts outlined in this paper may facilitate future advancement of these methodologies and encourage the participation of scientists not presently engaged in this line of research, which is by necessity multi-disciplinary in nature.Fil: Maguna, Fabiana Paola. Universidad Nacional del Nordeste. Facultad de Agroindustrias; ArgentinaFil: Nuñez, María Beatriz. Universidad Nacional del Nordeste. Facultad de Agroindustrias; ArgentinaFil: Okulik, Nora Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Nordeste. Facultad de Agroindustrias; ArgentinaFil: Castro, Eduardo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaNova Science Publishers, Inc.2008-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/60124Maguna, Fabiana Paola; Nuñez, María Beatriz; Okulik, Nora Beatriz; Castro, Eduardo Alberto; Methodologies QSAR/QSPR/QSTR: Current state and perspectives; Nova Science Publishers, Inc.; International Journal of Chemical Modeling; 1; 2; 8-2008; 85-1071941-3955CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.novapublishers.com/catalog/product_info.php?products_id=16307info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:52:34Zoai:ri.conicet.gov.ar:11336/60124instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-15 14:52:34.603CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Methodologies QSAR/QSPR/QSTR: Current state and perspectives
title Methodologies QSAR/QSPR/QSTR: Current state and perspectives
spellingShingle Methodologies QSAR/QSPR/QSTR: Current state and perspectives
Maguna, Fabiana Paola
Qsar
Molecular Descriptors
3d-Molecular Analysis
Drug Development
Receptor Binding
title_short Methodologies QSAR/QSPR/QSTR: Current state and perspectives
title_full Methodologies QSAR/QSPR/QSTR: Current state and perspectives
title_fullStr Methodologies QSAR/QSPR/QSTR: Current state and perspectives
title_full_unstemmed Methodologies QSAR/QSPR/QSTR: Current state and perspectives
title_sort Methodologies QSAR/QSPR/QSTR: Current state and perspectives
dc.creator.none.fl_str_mv Maguna, Fabiana Paola
Nuñez, María Beatriz
Okulik, Nora Beatriz
Castro, Eduardo Alberto
author Maguna, Fabiana Paola
author_facet Maguna, Fabiana Paola
Nuñez, María Beatriz
Okulik, Nora Beatriz
Castro, Eduardo Alberto
author_role author
author2 Nuñez, María Beatriz
Okulik, Nora Beatriz
Castro, Eduardo Alberto
author2_role author
author
author
dc.subject.none.fl_str_mv Qsar
Molecular Descriptors
3d-Molecular Analysis
Drug Development
Receptor Binding
topic Qsar
Molecular Descriptors
3d-Molecular Analysis
Drug Development
Receptor Binding
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The structure-properties relationships have since long been considered a vital component of drug discovery and development, providing significant insights into the role of molecular properties in the biological activity of similar and unrelated compounds. The objective of this article is to describe the concepts and theories that form the foundation of the traditional and contemporary approaches to QSAR/QSPR/QSTR modeling. Relevant descriptors, observations and examples are presented, pointing out problems that may be encountered, suggesting alternative ways for avoiding pitfalls, and citing pertinent references that should be consulted for more details on specific applications. Consideration of the concepts outlined in this paper may facilitate future advancement of these methodologies and encourage the participation of scientists not presently engaged in this line of research, which is by necessity multi-disciplinary in nature.
Fil: Maguna, Fabiana Paola. Universidad Nacional del Nordeste. Facultad de Agroindustrias; Argentina
Fil: Nuñez, María Beatriz. Universidad Nacional del Nordeste. Facultad de Agroindustrias; Argentina
Fil: Okulik, Nora Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Nordeste. Facultad de Agroindustrias; Argentina
Fil: Castro, Eduardo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
description The structure-properties relationships have since long been considered a vital component of drug discovery and development, providing significant insights into the role of molecular properties in the biological activity of similar and unrelated compounds. The objective of this article is to describe the concepts and theories that form the foundation of the traditional and contemporary approaches to QSAR/QSPR/QSTR modeling. Relevant descriptors, observations and examples are presented, pointing out problems that may be encountered, suggesting alternative ways for avoiding pitfalls, and citing pertinent references that should be consulted for more details on specific applications. Consideration of the concepts outlined in this paper may facilitate future advancement of these methodologies and encourage the participation of scientists not presently engaged in this line of research, which is by necessity multi-disciplinary in nature.
publishDate 2008
dc.date.none.fl_str_mv 2008-08
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
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://hdl.handle.net/11336/60124
Maguna, Fabiana Paola; Nuñez, María Beatriz; Okulik, Nora Beatriz; Castro, Eduardo Alberto; Methodologies QSAR/QSPR/QSTR: Current state and perspectives; Nova Science Publishers, Inc.; International Journal of Chemical Modeling; 1; 2; 8-2008; 85-107
1941-3955
CONICET Digital
CONICET
url http://hdl.handle.net/11336/60124
identifier_str_mv Maguna, Fabiana Paola; Nuñez, María Beatriz; Okulik, Nora Beatriz; Castro, Eduardo Alberto; Methodologies QSAR/QSPR/QSTR: Current state and perspectives; Nova Science Publishers, Inc.; International Journal of Chemical Modeling; 1; 2; 8-2008; 85-107
1941-3955
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.novapublishers.com/catalog/product_info.php?products_id=16307
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Nova Science Publishers, Inc.
publisher.none.fl_str_mv Nova Science Publishers, Inc.
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.22299

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