Journal
EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES
Volume 28, Issue 4, Pages 344-353Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.ejps.2006.04.002
Keywords
quantitative structure-activity relationship; boosting support vector regression; 1-phenyl[2H]-tetrahydro-triazine-3-one analogues; nitrobenzenes
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In this paper, boosting has been coupled with SVR to develop a new method, boosting support vector regression (BSVR). BSVR is implemented by firstly constructing a series of SVR models on the various weighted versions of the original training set and then combining the predictions from the constructed SVR models to obtain integrative results by weighted median. The proposed BSVR algorithm has been used to predict toxicities of nitrobenzenes and inhibitory potency of 1-phenyl[2H]-tetrahydro-triazine-3-one analogues as inhibitors of 5-lipoxygenase. As comparisons to this method, the multiple linear regression (MLR) and conventional support vector regression (SVR) have also been investigated. Experimental results have shown that the introduction of boosting drastically enhances the generalization performance of individual SVR model and BSVR is a well-performing technique in QSAR studies superior to multiple linear regression. (c) 2006 Elsevier B.V. All rights reserved.
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