Sylvain Lozano

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Starting from a random set of structures taken from the European Chemical Bureau (ECB) Web site, an estimation of the classification by acute category in ecotoxicology was carried out. This estimation was based on two approaches. One approach consists in starting with global quantitative structure-activity relationship (QSAR) equations, analyzing the(More)
Metabolic profiling focuses on the analysis of a wide range of small endogenous molecules in order to understand the response of a living system to perturbations. Ultra high performance liquid chromatography–mass spectrometry is a widely employed profiling tool, but its application is limited by difficulties in identification of detected metabolites.(More)
Earlier (Kireeva et al. Mol. Inf. 2012, 31, 301-312), we demonstrated that generative topographic mapping (GTM) can be efficiently used both for data visualization and building of classification models in the initial D-dimensional space of molecular descriptors. Here, we describe the modeling in two-dimensional latent space for the four classes of the(More)
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