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|Title: ||Fragment-based and classical quantitative structure–activity relationships for a series of hydrazides as antituberculosis agents|
|Other Titles: ||Molecular Diversity|
|Authors: ||Andrade, Carolina H.|
Salum, Livia de B.
Castilho, Marcelo Santos
Pasqualoto, Kerly F. M.
Ferreira, Elizabeth I.
Andricopulo, Adriano D.
|Keywords: ||Tuberculosis;Infectious diseases;Hydrazides;Drug design;QSAR|
|Issue Date: ||2008|
|Abstract: ||Worldwide, tuberculosis (TB) is the leading cause of death among curable infectious diseases. Multidrug-resistant
Mycobacterium tuberculosis is an emerging problem of great importance to public health, and there is an urgent need for new anti-TB drugs. In the present work, classical
2D quantitative structure–activity relationships (QSAR) and hologram QSAR (HQSAR) studies were performed on a
training set of 91 isoniazid derivatives. Significant statistical models (classicalQSAR,q2 = 0.68 and r 2 = 0.72;HQSAR, q2 = 0.63 and r 2 = 0.86) were obtained, indicating their consistency for untested compounds. The models were then
used to evaluate an external test set containing 24 compounds which were not included in the training set, and the predicted values were in good agreement with the experimental results
(HQSAR, r 2 pred = 0.87; classical QSAR, r 2
pred = 0.75).|
|Description: ||Acesso restrito: Texto completo. p. 47-59|
|Appears in Collections:||Artigos Publicados em Periódicos (FARMACIA)|
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