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Please use this identifier to cite or link to this item: http://repositorio.ufba.br/ri/handle/ri/14414

Title: 2D QSAR studies on thyroid hormone receptor ligands
Other Titles: Bioorganic and Medicinal Chemistry
Authors: Valadares, Napoleão F.
Castilho, Marcelo Santos
Polikarpov, Igor
Garratt, Richard C.
Keywords: Thyroid Hormone;HQSAR;Selectivity;Contribution maps;Hormônios tireoidianos
Issue Date: 2007
Abstract: 2D 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.
Description: Texto completo: acesso restrito. p. 4609-4617
URI: http://repositorio.ufba.br/ri/handle/ri/14414
ISSN: 0968-0896
Appears in Collections:Artigos Publicados em Periódicos (FARMACIA)

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