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Devoloppement of new in-silico screening methods in chemogenomics
Chemoinformatics and bioinformatics methods are now necessary in every drug discovery program. Pharmaceutical industries dedicate more than 10% of their research and... -
Chemical libraries ; towards a rational approach for the selection of sub-lib...
The selection of diverse molecules'subsets is a very important stake in the pharmaceutical research. Indeed, the e ective discovery of a drug will depend of the... -
Chemical librairies : towards a rational approach for the selection of sub-li...
The selection of diverse molecules'subsets is a very important stake in the pharmaceutical research. Indeed, the effective discovery of a drug will depend of the... -
Structure-activity relationships for metabolism and toxicity
Predict in advance which compounds will be toxic in humans or not is a real challenge in the pharmaceutical world. Indeed, the mechanisms responsible for toxicity are... -
QSPR modeling of non-additive binary mixtures : application to the azeotropic...
Generally, QSPR models are limited to individual compounds. In this thesis we have developed a QSPR approach to predict non-additive properties of binary mixtures,... -
Un noyau sur graphe prenant en compte la stéréoisomérie des molécules
National audience -
Représentation des cycles d'une molécule sous forme d'hypergraphe
National audience -
Structural analysis of protein/ligand complexes and its applications in chemo...
Understanding the interactions between a drug and its target protein is crucial in order to guide drug discovery. Indeed, this process involves many parameters that...
