1. QSAR prediction of D2 receptor antagonistic activity of 6-methoxy benzamides
- Author
-
Mohammad Hossein Fatemi and Fereshteh Dorostkar
- Subjects
Models, Molecular ,Pharmacology ,Quantitative structure–activity relationship ,Artificial neural network ,Molecular model ,Stereochemistry ,Chemistry ,Organic Chemistry ,Quantitative Structure-Activity Relationship ,Regression analysis ,General Medicine ,Quantitative Structure Property Relationship ,Dopamine D2 Receptor Antagonists ,Molecular descriptor ,Benzamides ,Drug Discovery ,Linear regression ,Benzene derivatives ,Biological system - 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.
- Published
- 2010
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