QSAR in Ecotoxicity: An Overview of Modern Classification Techniques
- 18 December 2003
- journal article
- Published by American Chemical Society (ACS) in Journal of Chemical Information and Computer Sciences
- Vol. 44 (1) , 105-112
- https://doi.org/10.1021/ci034193w
Abstract
This study deals with classification for toxicity prediction. Using a data set of 235 pesticides and 153 descriptors, we built several models using seven classification algorithms: nearest mean classifier, linear discriminant analysis, quadratic discriminant analysis, regularized discriminant analysis, soft independent modeling of class analogy, K nearest neighbors classification, classification, and regression tree. The performance of the models was then compared with the classifier, the end-points, the number of descriptor, and the diversity of the data set. Finally, we made a critical analysis of the models and descriptors.Keywords
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