Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/55488
Type: Artigo de periódico
Title: Bioactivities of a series of phosphodiesterase type 5 (PDE-5) inhibitors as modelled by MIA-QSAR
Author: Antunes, JE
Freitas, MP
Rittner, R
Abstract: A series of cyclic guanine derivatives, phosphodiesterase type 5 (PDE-5) inhibitors, have been modelled using an image-based approach for quantitative structure-activity relationships (MIA-QSAR). The calibration model showed to be robust with a R(2) of 0.864 using five PLS components. The predictive ability of the model was tested through leave-one-out cross-validation, giving a Q(CV)(8) of 0.605 (Q(CV)(8) improves to 0.721 after removing two outliers). An external validation set was also used to give an account for the modelling capability, and the results agreed with the ones obtained from a 3D methodology previously applied to this series of compounds. The method showed to be a potential tool for predicting new drug-like compounds, as exemplified by calculating the activities of two new proposed congeners derived from the training set. (c) 2007 Elsevier Masson SAS. All rights reserved.
Subject: PDE-5 inhibitors
cyclic guanine derivatives
erectile dysfunctiom
MIA-QSAR
PLS regression
Country: França
Editor: Elsevier France-editions Scientifiques Medicales Elsevier
Rights: fechado
Identifier DOI: 10.1016/j.ejmech.2007.10.019
Date Issue: 2008
Appears in Collections:Unicamp - Artigos e Outros Documentos

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