| Title | A Model-Based Ensembling Approach for Developing QSARs. | | Author(s) | Zhang Q, Hughes-Oliver JM, Ng RT | | Institution | Department of Statistics, North Carolina State University, Raleigh, North Carolina 27695-8203, and Department of Computer Science, University of British Columbia, Vancouver, BC V6T 1Z4, Canada. | | Source | J Chem Inf Model 2009 Aug; 49(8):1857-65. | | Abstract | Ensemble methods have become popular for QSAR modeling, but most studies have assumed balanced data, consisting of approximately equal numbers of active and inactive compounds. Cheminformatics data are often far from being balanced. We extend the application of ensemble methods to include cases of imbalance of class membership and to more adequately assess model output. Based on the extension, we propose an ensemble method called MBEnsemble that automatically determines the appropriate tuning parameters to provide reliable predictions and maximize the F-measure. Results from multiple data sets demonstrate that the proposed ensemble technique works well on imbalanced data. | | Language | eng | | Pub Type(s) | Journal Article
| | PubMed ID | 19807194 |
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