2D QSAR studies on thyroid hormone receptor ligands

Detalhes bibliográficos
Autor(a) principal: Valadares, Napoleão F.
Data de Publicação: 2007
Outros Autores: Castilho, Marcelo Santos, Polikarpov, Igor, Garratt, Richard C.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFBA
Texto Completo: http://repositorio.ufba.br/ri/handle/ri/14414
Resumo: Texto completo: acesso restrito. p. 4609-4617
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spelling Valadares, Napoleão F.Castilho, Marcelo SantosPolikarpov, IgorGarratt, Richard C.Valadares, Napoleão F.Castilho, Marcelo SantosPolikarpov, IgorGarratt, Richard C.2014-01-21T21:00:32Z20070968-0896http://repositorio.ufba.br/ri/handle/ri/14414v. 15, n. 13Texto completo: acesso restrito. p. 4609-46172D QSAR studies were carried out for a series of 55 ligands for the Thyroid receptors, TRα and TRβ. Significant cross-validated correlation coefficients (q2 = 0.781 (TRα) and 0.693 (TRβ)) were obtained. The models’ predictive abilities were proved more valuable than the classical 2D-QSAR, and were further investigated by means of an external test set of 13 compounds. The predicted values are in good agreement with experimental values, suggesting that the models could be useful in the design of novel, more potent TR ligands. Contribution map analysis identified a number of positions that are promising for the development of receptor isoform specific ligands.Submitted by Suelen Reis (suziy.ellen@gmail.com) on 2014-01-21T16:29:36Z No. of bitstreams: 1 1-s2.0-S096808960700315X-main.pdf: 427904 bytes, checksum: fe6f81afc409d5049b8874c6161fadf2 (MD5)Approved for entry into archive by Alda Lima da Silva (sivalda@ufba.br) on 2014-01-21T21:00:32Z (GMT) No. of bitstreams: 1 1-s2.0-S096808960700315X-main.pdf: 427904 bytes, checksum: fe6f81afc409d5049b8874c6161fadf2 (MD5)Made available in DSpace on 2014-01-21T21:00:32Z (GMT). No. of bitstreams: 1 1-s2.0-S096808960700315X-main.pdf: 427904 bytes, checksum: fe6f81afc409d5049b8874c6161fadf2 (MD5) Previous issue date: 2007http://dx.doi.org/10.1016/j.bmc.2007.04.015reponame:Repositório Institucional da UFBAinstname:Universidade Federal da Bahia (UFBA)instacron:UFBAThyroid HormoneHQSARSelectivityContribution mapsHormônios tireoidianos2D QSAR studies on thyroid hormone receptor ligandsBioorganic and Medicinal Chemistryinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10000-01-01info:eu-repo/semantics/openAccessengORIGINAL1-s2.0-S096808960700315X-main.pdf1-s2.0-S096808960700315X-main.pdfapplication/pdf427904https://repositorio.ufba.br/bitstream/ri/14414/1/1-s2.0-S096808960700315X-main.pdffe6f81afc409d5049b8874c6161fadf2MD51LICENSElicense.txtlicense.txttext/plain1345https://repositorio.ufba.br/bitstream/ri/14414/2/license.txtff6eaa8b858ea317fded99f125f5fcd0MD52TEXT1-s2.0-S096808960700315X-main.pdf.txt1-s2.0-S096808960700315X-main.pdf.txtExtracted texttext/plain27470https://repositorio.ufba.br/bitstream/ri/14414/3/1-s2.0-S096808960700315X-main.pdf.txtaf73ab1657142e9dae35bc54ae213ca6MD53ri/144142022-07-05 14:02:55.137oai:repositorio.ufba.br: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Repositório InstitucionalPUBhttp://192.188.11.11:8080/oai/requestopendoar:19322022-07-05T17:02:55Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA)false
dc.title.pt_BR.fl_str_mv 2D QSAR studies on thyroid hormone receptor ligands
dc.title.alternative.pt_BR.fl_str_mv Bioorganic and Medicinal Chemistry
title 2D QSAR studies on thyroid hormone receptor ligands
spellingShingle 2D QSAR studies on thyroid hormone receptor ligands
Valadares, Napoleão F.
Thyroid Hormone
HQSAR
Selectivity
Contribution maps
Hormônios tireoidianos
title_short 2D QSAR studies on thyroid hormone receptor ligands
title_full 2D QSAR studies on thyroid hormone receptor ligands
title_fullStr 2D QSAR studies on thyroid hormone receptor ligands
title_full_unstemmed 2D QSAR studies on thyroid hormone receptor ligands
title_sort 2D QSAR studies on thyroid hormone receptor ligands
author Valadares, Napoleão F.
author_facet Valadares, Napoleão F.
Castilho, Marcelo Santos
Polikarpov, Igor
Garratt, Richard C.
author_role author
author2 Castilho, Marcelo Santos
Polikarpov, Igor
Garratt, Richard C.
author2_role author
author
author
dc.contributor.author.fl_str_mv Valadares, Napoleão F.
Castilho, Marcelo Santos
Polikarpov, Igor
Garratt, Richard C.
Valadares, Napoleão F.
Castilho, Marcelo Santos
Polikarpov, Igor
Garratt, Richard C.
dc.subject.por.fl_str_mv Thyroid Hormone
HQSAR
Selectivity
Contribution maps
Hormônios tireoidianos
topic Thyroid Hormone
HQSAR
Selectivity
Contribution maps
Hormônios tireoidianos
description Texto completo: acesso restrito. p. 4609-4617
publishDate 2007
dc.date.issued.fl_str_mv 2007
dc.date.accessioned.fl_str_mv 2014-01-21T21:00:32Z
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.uri.fl_str_mv http://repositorio.ufba.br/ri/handle/ri/14414
dc.identifier.issn.none.fl_str_mv 0968-0896
dc.identifier.number.pt_BR.fl_str_mv v. 15, n. 13
identifier_str_mv 0968-0896
v. 15, n. 13
url http://repositorio.ufba.br/ri/handle/ri/14414
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.source.pt_BR.fl_str_mv http://dx.doi.org/10.1016/j.bmc.2007.04.015
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFBA
instname:Universidade Federal da Bahia (UFBA)
instacron:UFBA
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reponame_str Repositório Institucional da UFBA
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