Medicinal Chemistry Platform
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Molecular Modeling Service

Molecular modeling is now common part in drug discovery project, either to study protein-ligand complexes or for property analysis of organic molecules. Molecular service is under the managment of Xavier Barbeau whom participated during the last years on a variety of collaborative projects with CHU members which concluded in publications.

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Offered Services
  • Primary sequence analysis/alignment.
  • Homology modeling, docking/virtual-screen and SAR analysis.
  • Molecular dynamics and binding site identification.
  • Services also cover small organic molecules with conformational and energy analysis and property determination: Weight, HBa HBd, logP, Tanimoto, LE, LLE.

Major Contribution
  • V. Tu et al. Antiviral Research. 2017, 137, 6-13
  • C. Ouellet, et al. European journal of medicinal chemistry. 2016, 119, 169-182   
  • R. Maltais, et al.  The Journal of steroid biochemistry and molecular biology. 2016, 161, 24-35
  • J.P. Iyombe-Engembe, et al. Molecular Therapy—Nucleic Acids. 2016,  5 (1), e283 
  • R. Maltais, et al. European Journal of Medicinal Chemistry. 2015, 93 (47), 0e480
  • R. Maltais, et al. Journal of medicinal chemistry. 2013, 57 (1), 204-222   

    You need assistance in molecular modeling? Contact us!

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Contacts

René Maltais, Ph.D.
Manager

418-654-2296, 418-525-4444 (ext: 4-6428)
rene.maltais@crchul.ulaval.ca

 Website created by René Maltais and Jean-Yves Sancéau

Jean-Yves Sancéau
, Ph.D.
Project Leader
418-654-2296
Marie-Claude Trottier, B.Sc.
Analytical and Molecular Characterization
418-654-2296