Web Release Date: December 18,
QSAR in Ecotoxicity: An Overview of Modern Classification Techniques
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Istituto di Ricerche Farmacologiche "Mario Negri" Milano, Via Eritrea, 62, 20157 Milano, Italy, and Università degli Studi di Milano Bicocca, Dip. di Scienze dell'Ambiente e del Territorio (DISAT), Piazza della Scienza 1, 20126 Milano, Italy
Received September 2, 2003
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.
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