Intégrer les échelles moléculaires et cellulaires dans l'inférence de réseaux métaboliques : application aux xénobiotiques

Abstract : Predicting, modelling and analysing the metabolism of xenobiotics, substances foreign to an organism, using computer methods, has been a major challenge for the scientific community for many years. This thesis aims to implement multiscale computing methods for predicting and analyzing the metabolism of xenobiotics. A first focus of this study was on the construction and automatic de novo annotation of metabolic graphs combining high sensitivity and precision. These graphs thus provide the prediction of the metabolism of xenobiotics in humans, as well as the genotoxicity of the molecules and atoms that make up xenobiotics. Then, the work focused on the implementation of a dynamic mathematical model modelling enzymatic competition effects through the development of a methodology allowing the exploitation of limited biological data while limiting inherent biases.
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Victorien Delannée. Intégrer les échelles moléculaires et cellulaires dans l'inférence de réseaux métaboliques : application aux xénobiotiques. Bio-informatique [q-bio.QM]. Université Rennes 1, 2017. Français. ⟨NNT : 2017REN1S058⟩. ⟨tel-01659375v2⟩

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