pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures

Detalhes bibliográficos
Autor(a) principal: Pires, Douglas Eduardo Valente
Data de Publicação: 2015
Outros Autores: Blundell, Tom Leon, Ascher, David Benjamin
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da FIOCRUZ (ARCA)
Texto Completo: https://www.arca.fiocruz.br/handle/icict/12710
Resumo: University of Cambridge. Department of Biochemistry. Cambridge, Cambridgshire, U.K/Fundação Oswaldo Cruz. Centro de Pesquisas René Rachou. Belo Horizonte, MG, Brazil.
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spelling Pires, Douglas Eduardo ValenteBlundell, Tom LeonAscher, David Benjamin2016-02-11T11:52:07Z2016-02-11T11:52:07Z2015PIRES, Douglas Eduardo Valente; BLUNDELL, Tom Leon; ASCHER, David B. pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures. J Med Chem., vol. 58, n. 9, p. 4066-4072, 20150022-2623https://www.arca.fiocruz.br/handle/icict/1271010.1021/acs.jmedchem.5b00104.engAmerican Chemical SocietypkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signaturesinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleUniversity of Cambridge. Department of Biochemistry. Cambridge, Cambridgshire, U.K/Fundação Oswaldo Cruz. Centro de Pesquisas René Rachou. Belo Horizonte, MG, Brazil.University of Cambridge. Department of Biochemistry. Cambridge, Cambridgshire, U.K.University of Cambridge. Department of Biochemistry. Cambridge, Cambridgshire, U.K.Drug development has a high attrition rate, with poor pharmacokinetic and safety properties a significant hurdle. Computational approaches may help minimize these risks. We have developed a novel approach (pkCSM) which uses graph-based signatures to develop predictive models of central ADMET properties for drug development. pkCSM performs as well or better than current methods. A freely accessible web server (http://structure.bioc.cam.ac.uk/pkcsm), which retains no information submitted to it, provides an integrated platform to rapidly evaluate pharmacokinetic and toxicity properties.Databases/PharmaceuticalDrug-Related Side Effects and Adverse ReactionsModels/TheoreticalSmall Molecule Libraries/chemistrySmall Molecule Libraries/pharmacokineticsSmall Molecule Libraries/toxicityTetrahymena pyriformis/drug effectsinfo:eu-repo/semantics/openAccessreponame:Repositório Institucional da FIOCRUZ (ARCA)instname:Fundação Oswaldo Cruz (FIOCRUZ)instacron:FIOCRUZORIGINALpkCSM.pdfpkCSM.pdfapplication/pdf6149230https://www.arca.fiocruz.br/bitstream/icict/12710/2/pkCSM.pdf4d3924e51b9909812261978a49793a81MD52LICENSElicense.txtlicense.txttext/plain; charset=utf-82991https://www.arca.fiocruz.br/bitstream/icict/12710/3/license.txt5a560609d32a3863062d77ff32785d58MD53TEXTpkCSM.pdf.txtpkCSM.pdf.txtExtracted 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dc.title.pt_BR.fl_str_mv pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures
title pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures
spellingShingle pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures
Pires, Douglas Eduardo Valente
Databases/Pharmaceutical
Drug-Related Side Effects and Adverse Reactions
Models/Theoretical
Small Molecule Libraries/chemistry
Small Molecule Libraries/pharmacokinetics
Small Molecule Libraries/toxicity
Tetrahymena pyriformis/drug effects
title_short pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures
title_full pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures
title_fullStr pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures
title_full_unstemmed pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures
title_sort pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures
author Pires, Douglas Eduardo Valente
author_facet Pires, Douglas Eduardo Valente
Blundell, Tom Leon
Ascher, David Benjamin
author_role author
author2 Blundell, Tom Leon
Ascher, David Benjamin
author2_role author
author
dc.contributor.author.fl_str_mv Pires, Douglas Eduardo Valente
Blundell, Tom Leon
Ascher, David Benjamin
dc.subject.en.pt_BR.fl_str_mv Databases/Pharmaceutical
Drug-Related Side Effects and Adverse Reactions
Models/Theoretical
Small Molecule Libraries/chemistry
Small Molecule Libraries/pharmacokinetics
Small Molecule Libraries/toxicity
Tetrahymena pyriformis/drug effects
topic Databases/Pharmaceutical
Drug-Related Side Effects and Adverse Reactions
Models/Theoretical
Small Molecule Libraries/chemistry
Small Molecule Libraries/pharmacokinetics
Small Molecule Libraries/toxicity
Tetrahymena pyriformis/drug effects
description University of Cambridge. Department of Biochemistry. Cambridge, Cambridgshire, U.K/Fundação Oswaldo Cruz. Centro de Pesquisas René Rachou. Belo Horizonte, MG, Brazil.
publishDate 2015
dc.date.issued.fl_str_mv 2015
dc.date.accessioned.fl_str_mv 2016-02-11T11:52:07Z
dc.date.available.fl_str_mv 2016-02-11T11:52:07Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.citation.fl_str_mv PIRES, Douglas Eduardo Valente; BLUNDELL, Tom Leon; ASCHER, David B. pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures. J Med Chem., vol. 58, n. 9, p. 4066-4072, 2015
dc.identifier.uri.fl_str_mv https://www.arca.fiocruz.br/handle/icict/12710
dc.identifier.issn.none.fl_str_mv 0022-2623
dc.identifier.doi.none.fl_str_mv 10.1021/acs.jmedchem.5b00104.
identifier_str_mv PIRES, Douglas Eduardo Valente; BLUNDELL, Tom Leon; ASCHER, David B. pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures. J Med Chem., vol. 58, n. 9, p. 4066-4072, 2015
0022-2623
10.1021/acs.jmedchem.5b00104.
url https://www.arca.fiocruz.br/handle/icict/12710
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:Repositório Institucional da FIOCRUZ (ARCA)
instname:Fundação Oswaldo Cruz (FIOCRUZ)
instacron:FIOCRUZ
instname_str Fundação Oswaldo Cruz (FIOCRUZ)
instacron_str FIOCRUZ
institution FIOCRUZ
reponame_str Repositório Institucional da FIOCRUZ (ARCA)
collection Repositório Institucional da FIOCRUZ (ARCA)
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