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EA 4258 | Centre d'études et de recherche sur le médicament de Normandie

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Chemoinformatics

The chemoinformatics platform represents a support system in the rationalised design of molecules through ligand-based or structure-based drug design. Beside pharmacomodulation of initial ligand for a specific biological target based on the different models (pharmacophores, interactions ligand-receptor), in silico virtual screening methodologies enables scientists to take full advantage of chemical libraries (notably the CERMN's chemolibrary), by the characterization of hits related to biological target.
On this platform, a new and powerful data mining methodology based on the notion of emerging pattern is developed in collaboration with GREYC (UMR6072, University of Caen Normandie). The emerging patterns are defined by analyzing the structural differencies between different groups of molecules. The objective is to identify molecular patterns (from fragments to pharmacophoric patterns) associated to a particular polypharmacological profile. Drug design following these emerging patterns should lead to a drug able to interact with key elements of a biological network involved in a pathology.
The platform uses, beside its own environment in molecular modelling (software and workstations), the resources of CRIANN (www.criann.fr) for intensive calculation (quantum and dynamic studies) and molecular modelling software.

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Last update : July 4, 2016


CONTACT

Pr Ronan Bureau
+33 (0)2 31 56 68 20
ronan.bureau@unicaen.fr

Université de Caen Normandie
CERMN Centre détudes et de recherche sur le médicament de Normandie
Boulevard Becquerel | 14032 Caen Cedex | France