A fragment-based approach for the in silico prediction of blood-brain barrier permeation
Autor(a) principal: | |
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Data de Publicação: | 2012 |
Outros Autores: | , |
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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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 |
_version_ |
1750318175374802944 |