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