A fragment-based approach for the in silico prediction of blood-brain barrier permeation

Detalhes bibliográficos
Autor(a) principal: Moda,Tiago L.
Data de Publicação: 2012
Outros Autores: Carrara,Alexandre E., Andricopulo,Adriano D.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Journal of the Brazilian Chemical Society (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532012001200007
Resumo: Blood-brain barrier (BBB) permeation is an essential property for drugs that act in the central nervous system (CNS) for the treatment of human diseases, such as epilepsy, depression, Alzheimer's disease, Parkinson disease, schizophrenia, among others. In the present work, quantitative structure-property relationship (QSPR) studies were conducted for the development and validation of in silico models for the prediction of BBB permeation. The data set used has substantial chemical diversity and a relatively wide distribution of property values. The generated QSPR models showed good statistical parameters and were successfully employed for the prediction of a test set containing 48 compounds. The predictive models presented herein are useful in the identification, selection and design of new drug candidates having improved pharmacokinetic properties.
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spelling A fragment-based approach for the in silico prediction of blood-brain barrier permeationADMEcentral nervous systempharmacokineticsQSPRblood-brain barrierBlood-brain barrier (BBB) permeation is an essential property for drugs that act in the central nervous system (CNS) for the treatment of human diseases, such as epilepsy, depression, Alzheimer's disease, Parkinson disease, schizophrenia, among others. In the present work, quantitative structure-property relationship (QSPR) studies were conducted for the development and validation of in silico models for the prediction of BBB permeation. The data set used has substantial chemical diversity and a relatively wide distribution of property values. The generated QSPR models showed good statistical parameters and were successfully employed for the prediction of a test set containing 48 compounds. The predictive models presented herein are useful in the identification, selection and design of new drug candidates having improved pharmacokinetic properties.Sociedade Brasileira de Química2012-12-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532012001200007Journal of the Brazilian Chemical Society v.23 n.12 2012reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0103-50532013005000001info:eu-repo/semantics/openAccessModa,Tiago L.Carrara,Alexandre E.Andricopulo,Adriano D.eng2013-02-08T00:00:00Zoai:scielo:S0103-50532012001200007Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2013-02-08T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv A fragment-based approach for the in silico prediction of blood-brain barrier permeation
title A fragment-based approach for the in silico prediction of blood-brain barrier permeation
spellingShingle A fragment-based approach for the in silico prediction of blood-brain barrier permeation
Moda,Tiago L.
ADME
central nervous system
pharmacokinetics
QSPR
blood-brain barrier
title_short A fragment-based approach for the in silico prediction of blood-brain barrier permeation
title_full A fragment-based approach for the in silico prediction of blood-brain barrier permeation
title_fullStr A fragment-based approach for the in silico prediction of blood-brain barrier permeation
title_full_unstemmed A fragment-based approach for the in silico prediction of blood-brain barrier permeation
title_sort A fragment-based approach for the in silico prediction of blood-brain barrier permeation
author Moda,Tiago L.
author_facet Moda,Tiago L.
Carrara,Alexandre E.
Andricopulo,Adriano D.
author_role author
author2 Carrara,Alexandre E.
Andricopulo,Adriano D.
author2_role author
author
dc.contributor.author.fl_str_mv Moda,Tiago L.
Carrara,Alexandre E.
Andricopulo,Adriano D.
dc.subject.por.fl_str_mv ADME
central nervous system
pharmacokinetics
QSPR
blood-brain barrier
topic ADME
central nervous system
pharmacokinetics
QSPR
blood-brain barrier
description Blood-brain barrier (BBB) permeation is an essential property for drugs that act in the central nervous system (CNS) for the treatment of human diseases, such as epilepsy, depression, Alzheimer's disease, Parkinson disease, schizophrenia, among others. In the present work, quantitative structure-property relationship (QSPR) studies were conducted for the development and validation of in silico models for the prediction of BBB permeation. The data set used has substantial chemical diversity and a relatively wide distribution of property values. The generated QSPR models showed good statistical parameters and were successfully employed for the prediction of a test set containing 48 compounds. The predictive models presented herein are useful in the identification, selection and design of new drug candidates having improved pharmacokinetic properties.
publishDate 2012
dc.date.none.fl_str_mv 2012-12-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532012001200007
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532012001200007
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0103-50532013005000001
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv Sociedade Brasileira de Química
publisher.none.fl_str_mv Sociedade Brasileira de Química
dc.source.none.fl_str_mv Journal of the Brazilian Chemical Society v.23 n.12 2012
reponame:Journal of the Brazilian Chemical Society (Online)
instname:Sociedade Brasileira de Química (SBQ)
instacron:SBQ
instname_str Sociedade Brasileira de Química (SBQ)
instacron_str SBQ
institution SBQ
reponame_str Journal of the Brazilian Chemical Society (Online)
collection Journal of the Brazilian Chemical Society (Online)
repository.name.fl_str_mv Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)
repository.mail.fl_str_mv ||office@jbcs.sbq.org.br
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