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Cartographie de l'espace chimique

Abstract : This thesis is dedicated to the cartography of chemical space; our goal is to establish the foundations of a tool offering a complete overview of a chemical dataset, including visualization, activity prediction, and comparison of very large datasets. In this work, we introduce new QSAR models (quantitative structure-activity relationship) based on the GTM method (generative topographic mapping), introduced by C. Bishop et al. A part of this thesis is dedicated to the visualization and analysis of large chemical libraries using the incremental version of GTM. We also introduce a new method coined “Stargate GTM” or S-GTM, which allows us to travel from the space of chemical descriptors to activity space and vice versa; this approach was applied to activity profile prediction and inverse QSAR.
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Héléna Alexandra Gaspar. Cartographie de l'espace chimique. Cheminformatics. Université de Strasbourg, 2015. English. ⟨NNT : 2015STRAF030⟩. ⟨tel-01292573⟩

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