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|Type:||Artigo de periódico|
|Title:||Three-dimensional quantitative structure-activity relationships for a large series of potent antitubercular agents|
|Author:||ANDRADE, Carolina Horta|
SALUM, Livia de Barros
PASQUALOTO, Kerly Fernanda Mesquita
FERREIRA, Elizabeth Igne
ANDRICOPULO, Adriano Defini
|Abstract:||Comparative molecular field analysis (CoMFA) studies were conducted on a series of 100 isoniazid derivatives as anti-tuberculosis agents using two receptor-independent structural data set alignment strategies: (1) rigid-body fit, and (2) pharmacophore-based. Significant cross-validated correlation coefficients were obtained (CoMFA(1), q(2) = 0,75 and CoMFA(2), q(2) = 0.74), indicating the potential of the models for untested compounds. The models were then used to predict the inhibitory potency of 20 test set compounds that were not included in the training set, and the predicted values were in good agreement with the experimental results.|
|Country:||Emirados Árabes Unidos|
|Editor:||BENTHAM SCIENCE PUBL LTD|
|Citation:||LETTERS IN DRUG DESIGN & DISCOVERY, v.5, n.6, p.377-387, 2008|
|Appears in Collections:||IQ - Artigos e Outros Documentos|
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