QSAR prediction of D2 receptor antagonistic activity of 6-methoxy benzamides.
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Fatemi MH, Dorostkar F
QSAR prediction of D2 receptor antagonistic activity of 6-methoxy benzamides.
Eur J Med Chem. 2010 Nov;45(11):4856-62. doi: 10.1016/j.ejmech.2010.07.056. Epub 2010 Aug 6.
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- 20728966 [ View in PubMed]
- Abstract
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.
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Drug Target Property Measurement pH Temperature (°C) Remoxipride Dopamine D2 receptor IC 50 (nM) 1.2 N/A N/A Details