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QSAR prediction of D2 receptor antagonistic activity of 6-methoxy benzamides

Authors :
Mohammad Hossein Fatemi
Fereshteh Dorostkar
Source :
European Journal of Medicinal Chemistry. 45:4856-4862
Publication Year :
2010
Publisher :
Elsevier BV, 2010.

Abstract

Quantitative structure–activity relationship (QSAR) method was used to predict the pIC50 value of 58 derivatives of 6-methoxy benzamides in this work. The artificial neural network (ANN) and multiple linear regressions (MLR) were used to construct the non-linear and linear QSAR models, respectively. The standard errors in the prediction of pIC50 for training, internal and external test sets, are; 0.280, 0.446 and 0.382 by MLR model and are; 0.175, 0.326 and 0.296 by ANN model, respectively. Also these models were further examined by cross-validation methods which produce the statistics of Q2 = 0.8340 and SPRESS = 0.322 for MLR model and Q2 = 0.8055 and SPRESS = 0.219 for ANN model.

Details

ISSN :
02235234
Volume :
45
Database :
OpenAIRE
Journal :
European Journal of Medicinal Chemistry
Accession number :
edsair.doi.dedup.....f6c655957ea128180e3552da62d8c20c
Full Text :
https://doi.org/10.1016/j.ejmech.2010.07.056