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Conception et modélisation de nouvelles molécules hautement énergétiques en fonction des contraintes réglementaires et environnementales

Abstract : For the last two decades, the military research has focused on the improvement of explosive performances, while taking into account their environmental and toxicological impacts. These issues are governed by strict regulations: REACh (Registration, Evaluation, Authorization and Restriction of Chemicals) to ensure a high level of health and environmental protection.Today, it's a major consideration to develop High Energetic Materials (HEM) or molecules who's hazard on human health and environment are reduced. Thus, in collaboration with Airbus Safran Lauchers (ASL), a research program was set up to obtain optimized tools for predicting the potential toxicity of HEM and to design new non-toxic and regulatory molecules.Different in silico methods have been used, including Quantitative Structure Activity Activity Relationships (QSARs) and Machine Learning.The search for structural similarity among molecules is an innovative tool on which we based our predictions in silico. This similarity is obtained thanks to an intelligent algorithm developed within the Pole Rhone Alpin de Bio-Informatique of Lyon which gave rise to a patent. This algorithm allows us to obtain more accurate predictions based on experimental data from European directives
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Charlotte Alliod. Conception et modélisation de nouvelles molécules hautement énergétiques en fonction des contraintes réglementaires et environnementales. Toxicologie. Université de Lyon, 2018. Français. ⟨NNT : 2018LYSE1035⟩. ⟨tel-02918057⟩

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