QSAR prediction of D2 receptor antagonistic activity of 6-methoxy benzamides.
Quantitative structure-activity relationship (QSAR) method was used to predict the pIC(50) 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 pIC(50) 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 Q(2)=0.8340 and SPRESS=0.322 for MLR model and Q(2)=0.8055 and SPRESS=0.219 for ANN model.
Fatemi
Mohammad H
MH
Laboratory of Chemometrics, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran. mhfatemi@umz.ac.ir
Dorostkar
Fereshteh
F
D001549:Benzamides / Q000737:chemistry* / Q000494:pharmacology*; D065127:Dopamine D2 Receptor Antagonists; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship
D001549:Benzamides; D065127:Dopamine D2 Receptor Antagonists