The importance of bioactivation in computer-guided drug repositioning: Why the parent drug is not always enough

Autores
Talevi, Alan
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Although bioactivation is a well-documented process and the role of active metabolites in the drug discovery field has long been recognized, drug metabolites are usually ignored in virtual screening campaigns oriented to drug repositioning. The present article discusses different issues related to overlooking of the active metabolites in virtual screening campaigns, including an overview of the essential aspects of drug biotransformation and a summary of computational approaches that can provide solutions to those issues. Some valuable computational resources connected with this topic are also overviewed.
Fil: Talevi, Alan. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Ciencias Biológicas. Cátedra de Química Medicinal; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Materia
Bioactivation
Computer-Guided Drug Repositioning
Drug Metabolome
Drug Repositioning
Human Metabolome Database
In Silico Screening
Virtual Screening
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:11336/54310
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/54310
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling The importance of bioactivation in computer-guided drug repositioning: Why the parent drug is not always enoughTalevi, AlanBioactivationComputer-Guided Drug RepositioningDrug MetabolomeDrug RepositioningHuman Metabolome DatabaseIn Silico ScreeningVirtual Screeninghttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Although bioactivation is a well-documented process and the role of active metabolites in the drug discovery field has long been recognized, drug metabolites are usually ignored in virtual screening campaigns oriented to drug repositioning. The present article discusses different issues related to overlooking of the active metabolites in virtual screening campaigns, including an overview of the essential aspects of drug biotransformation and a summary of computational approaches that can provide solutions to those issues. Some valuable computational resources connected with this topic are also overviewed.Fil: Talevi, Alan. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Ciencias Biológicas. Cátedra de Química Medicinal; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaBentham Science Publishers2016-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/54310Talevi, Alan; The importance of bioactivation in computer-guided drug repositioning: Why the parent drug is not always enough; Bentham Science Publishers; Current Topics in Medicinal Chemistry; 16; 19; 8-2016; 2078-20871568-0266CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.2174/1568026616666160216155043info:eu-repo/semantics/altIdentifier/url/http://www.eurekaselect.com/139554/articleinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:57:58Zoai:ri.conicet.gov.ar:11336/54310instacron: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:34982025-09-03 09:57:58.573CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv The importance of bioactivation in computer-guided drug repositioning: Why the parent drug is not always enough
title The importance of bioactivation in computer-guided drug repositioning: Why the parent drug is not always enough
spellingShingle The importance of bioactivation in computer-guided drug repositioning: Why the parent drug is not always enough
Talevi, Alan
Bioactivation
Computer-Guided Drug Repositioning
Drug Metabolome
Drug Repositioning
Human Metabolome Database
In Silico Screening
Virtual Screening
title_short The importance of bioactivation in computer-guided drug repositioning: Why the parent drug is not always enough
title_full The importance of bioactivation in computer-guided drug repositioning: Why the parent drug is not always enough
title_fullStr The importance of bioactivation in computer-guided drug repositioning: Why the parent drug is not always enough
title_full_unstemmed The importance of bioactivation in computer-guided drug repositioning: Why the parent drug is not always enough
title_sort The importance of bioactivation in computer-guided drug repositioning: Why the parent drug is not always enough
dc.creator.none.fl_str_mv Talevi, Alan
author Talevi, Alan
author_facet Talevi, Alan
author_role author
dc.subject.none.fl_str_mv Bioactivation
Computer-Guided Drug Repositioning
Drug Metabolome
Drug Repositioning
Human Metabolome Database
In Silico Screening
Virtual Screening
topic Bioactivation
Computer-Guided Drug Repositioning
Drug Metabolome
Drug Repositioning
Human Metabolome Database
In Silico Screening
Virtual Screening
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Although bioactivation is a well-documented process and the role of active metabolites in the drug discovery field has long been recognized, drug metabolites are usually ignored in virtual screening campaigns oriented to drug repositioning. The present article discusses different issues related to overlooking of the active metabolites in virtual screening campaigns, including an overview of the essential aspects of drug biotransformation and a summary of computational approaches that can provide solutions to those issues. Some valuable computational resources connected with this topic are also overviewed.
Fil: Talevi, Alan. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Ciencias Biológicas. Cátedra de Química Medicinal; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
description Although bioactivation is a well-documented process and the role of active metabolites in the drug discovery field has long been recognized, drug metabolites are usually ignored in virtual screening campaigns oriented to drug repositioning. The present article discusses different issues related to overlooking of the active metabolites in virtual screening campaigns, including an overview of the essential aspects of drug biotransformation and a summary of computational approaches that can provide solutions to those issues. Some valuable computational resources connected with this topic are also overviewed.
publishDate 2016
dc.date.none.fl_str_mv 2016-08
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/11336/54310
Talevi, Alan; The importance of bioactivation in computer-guided drug repositioning: Why the parent drug is not always enough; Bentham Science Publishers; Current Topics in Medicinal Chemistry; 16; 19; 8-2016; 2078-2087
1568-0266
CONICET Digital
CONICET
url http://hdl.handle.net/11336/54310
identifier_str_mv Talevi, Alan; The importance of bioactivation in computer-guided drug repositioning: Why the parent drug is not always enough; Bentham Science Publishers; Current Topics in Medicinal Chemistry; 16; 19; 8-2016; 2078-2087
1568-0266
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.2174/1568026616666160216155043
info:eu-repo/semantics/altIdentifier/url/http://www.eurekaselect.com/139554/article
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 Bentham Science Publishers
publisher.none.fl_str_mv Bentham Science Publishers
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
_version_ 1842269492800913408
score 13.13397

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