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.
Offered Services
Major Contribution
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.
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