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.

PubMed ID

20728966 [ View in PubMed

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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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Binding Properties

Drug	Target	Property	Measurement	pH	Temperature (°C)
Remoxipride	Dopamine D2 receptor	IC 50 (nM)	1.2	N/A	N/A	Details