An ensemble approach for in silico prediction of Ames mutagenicity

作者：Cerruela Garcia Gonzalo; Garcia Pedrajas Nicolas; Luque Ruiz Irene; Angel Gomez Nieto Miguel

来源：Journal of Mathematical Chemistry, 2018, 56(7): 2085-2098.

DOI：10.1007/s10910-018-0855-z

• QSAR
• Ensembles of classifiers
• Mutagenicity prediction

In this paper, we evaluate three learning algorithms based on supervised projections for molecular activity prediction. Using an approach based on supervised projections of the input space to construct ensembles of classifiers, three algorithms were tested. We constructed the projections by considering only instances that were misclassified by a previous classifier using the hidden layer of an Artificial Neural Network. We applied a supervised linear projection of the input space using a Nonparametric Discriminant Analysis method. Finally, we projected onto a subspace that minimizes the weighted error for each step. Using these three methods to construct ensembles of classifiers for the in silico prediction of Ames mutagenicity, we demonstrated the improved behavior of our proposal compared to classical methods.

• 出版日期2018-8