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The computational model to predict accurately inhibitory activity for inhibitors towardsCYP3A4
- Source :
-
Computers in Biology & Medicine . Nov2010, Vol. 40 Issue 11/12, p845-852. 8p. - Publication Year :
- 2010
-
Abstract
- Abstract: The cytochrome P450 (CYP) is a superfamily of enzymes with oxidative function responsible for the metabolism of xenobiotics especially drug metabolism. CYP3A4, an extensive studied CYP isoform, plays crucial role in the metabolism of structurally diverse drugs. Furthermore, the drug–drug interaction resulted from the inhibition of CYP3A4 activity is of extreme importance for the treatment of disease and the development of new drug. In this study, using the method of the support vector machine (SVM) and three descriptors selected from the 153 descriptors we construct the models that can predict accurately the inhibitory effect of a compound on the activity of CYP3A4. By optimizing the parameters related to SVM, the cross validation correlation efficient of the model can achieve 0.71, which is higher than those of other models obtained using Artifical Neutral Network (ANN) and Partial least square (PLS) methods to our knowledge, and thus our model can present the important application in assessment of the potential toxicity of a drug as well as prediction of drug–drug interactions. [Copyright &y& Elsevier]
- Subjects :
- *COMPUTATIONAL biology
*CYTOCHROME P-450
*PREDICTION models
*XENOBIOTICS
*DRUG metabolism
*DRUG development
*SUPPORT vector machines
*DRUG interactions
*COMPARATIVE studies
*ENZYME inhibitors
*MATHEMATICAL models
*RESEARCH methodology
*MEDICAL cooperation
*ARTIFICIAL neural networks
*OXIDOREDUCTASES
*RESEARCH
*THEORY
*EVALUATION research
*CHEMICAL inhibitors
Subjects
Details
- Language :
- English
- ISSN :
- 00104825
- Volume :
- 40
- Issue :
- 11/12
- Database :
- Academic Search Index
- Journal :
- Computers in Biology & Medicine
- Publication Type :
- Academic Journal
- Accession number :
- 55390587
- Full Text :
- https://doi.org/10.1016/j.compbiomed.2010.09.004