Molecular Modeling Platform

Description :

Rational

Molecular modeling is a tool-box derived from theoretical chemistry to model on computers the behaviour of small molecules as well as larger complexes.
It is also applied to study molecular properties, to interpret experimental results and to predict biological activities of new molecules in order to help rational design.

In the field of pharmaceutical research, in silico methods could reduce drug development costs by two to three years and over $200 million.

Download Molecular Modeling Platform

Indirect design

Conformational analysis (small molecules, peptides, macromolecules)
Similarity searching
Pharmacophores searching
Quantitative Structure-Activity Relationships (QSAR) from a set of known activities ligands to obtain a statistically significative and predictive model in order to design and to predict the biological activities of new molecules
Prediction of different ADME parameters relevant for pharmacokinetics of molecules

Direct design

Comparative homology of 3D models of macromolecules (receptor, enzyme …) on the basis of their primary sequence and one (or more) experimental 3D structure(s) of template(s)
Virtual screening and de novo design of original potent ligands of these macromolecules
Docking and scoring to investigate ligand-macromolecule interactions

Application fields:

Rational drug-design
Specificity : GPCRs modeling

Advantages, benefits

At the chemistry-biology interface
In silico searching of hits, leads and drug-candidates
Medicinal chemistry expertise
Knowledge of pharmaceutical constraints

Background / References

Publications :

P. Chavatte, S. Yous, C. Marot, N. Baurin, D. Lesieur,
Three-dimensional quantitative structure-activity relationships of cyclo-oxygenase-2 (COX-2) inhibitors : a comparative molecular field analysis
Journal of Medicinal Chemistry, 43, 2685-2697, 2001.

C. Rousseaux, B. Lefebvre, L. Dubuquoy, P. Lefebvre, O. Romano, J. Auwerx, D. Metzger, W. Wahli, B. Desvergne, G.C.
Naccari, P. Chavatte, A. Farce, P. Bulois, A. Cortot, J.-F. Colombel, P. Desreumaux,
Intestinal antiinflammatory effect of 5-aminosalicylic acid is dependent on peroxisome proliferator–activated receptor-g
The Journal of Experimental Medicine, 201, 1205-1215, 2005.

A. Farce, A.O. Chugunov, C. Logé, A. Sabaouni, S. Yous, S. Dilly, N. Renault, G. Vergoten, R.G. Efremov, D. Lesieur, P. Chavatte,
Homology modeling of MT1 and MT2 receptors
European Journal of Medicinal Chemistry, Sous Presse, 2008.

Patent Status :

Heterocyclic derivatives and their use as hypoglycemic and hypolipidemic agents
French patent: 01-12205.
International patent: WO/2003/027108

Collaborations :

Industrial collaborations
Local, national and international academic collaborations (Belgium and Russia)

License :

-

What we are looking for…

Industrial collaborations
Provisions of services

Contact :

Technologies Transfer Department
G.I.E. Eurasanté
Parc Eurasanté
310 avenue Eugène Avinée
59120 LOOS
France
Tel : +33(0)328.559.060
ttd@eurasante.com

Version :

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