De Cesco S., Deslandes S., Therrien E., Levan D., Cueto M., Schmidt R., Cantin L.-D., Mittermaier A., Juillerat-Jeanneret L., Moitessier N. Virtual screening and computational optimization for the discovery of covalent prolyl oligopeptidase inhibitors with activity in human cells. J. Med. Chem. (2012) 55, 6306-6315.
Therrien, E.; Englebienne, P.; Arrowsmith, A. G.; Mendoza-Sanchez, R.; Corbeil, C. R.; Weill, N.; Campagna-Slater, V.; Moitessier,N. Integrating Medicinal Chemistry, Organic/Combinatorial Chemistry, and Computational Chemistry for the Discovery of Selective Estrogen Receptor Modulators with Forecaster, a Novel Platform for Drug Discovery. J. Chem. Inf. Model. (2012) 52, 210-224.
Weill N., Corbeil C.R., De Schutter J.W., Moitessier N. Toward a computational tool predicting the stereochemical outcome of asymmetric reactions: Development of the molecular mechanics-based program ACE and application to asymmetric epoxidation reactions. Journal of Computational Chemistry (2011), 32, 2878-2889.
Lawandi J., Gerber-Lemaire S., Juillerat-Jeanneret L., Moitessier N. Inhibitors of prolyl oligopeptidases for the therapy of human diseases: Defining diseases and inhibitors. Journal of Medicinal Chemistry (2010), 53, 9, 3423-3438.
Corbeil, C. R.; Englebienne, P.; Moitessier, N., Docking Ligands into Flexible and Solvated Macromolecules. 1. Development and Validation of FITTED 1.0. J. Chem. Inf. Model. (2007) 47, 435-449.
Corbeil, C.R.; Englebienne, P.; Yannopoulos, C.G.; Chan, L.; Das, S.K.; Bilimoria, D.; L’Heureux, L.; Moitessier, N. Docking Ligands into Flexible and Solvated Macromolecules. 2. Development and Application of FITTED 1.5 to the Virtual Screening of Potential HCV Polymerase Inhibitors. J. Chem. Inf. Model. (2008) 48, 902-909.
Corbeil, C.R., Moitessier, N. Docking ligands into flexible and solvated macromolecules. 3. Impact of input ligand conformation, protein flexibility, and water molecules on the accuracy of docking programs. Journal of Chemical Information and Modeling 49 (4), pp. 997-1009.
Moitessier, N.; Englebienne, P.; Lee, D.; Lawandi, J. Corbeil, C. Towards the development of universal, fast and highly accurate docking/scoring methods: A long way to go. British Journal of Pharmacology (2008) 153, S7–S26.
Moitessier, N.; Therrien, E.; Hanessian, S., Method for Induced-Fit Docking, Scoring, and Ranking of Flexible Ligands. Application to Peptidic and Pseudopeptidic β- secretase (BACE-1) inhibitors. J. Med. Chem. (2006) 49, 5885-5894.
Moitessier, N.; Henry, C.; Maigret, B. Chapleur, Y., Combining Pharmacophore Search, Automated Docking, and Molecular Dynamics Simulations as a Novel Strategy for Flexible Docking. Proof of Concept: Docking of Arginine-Glycine-Aspartic Acid-like Compounds into the avb3 Binding Site. J. Med. Chem. (2004) 47, 4178-4187.
Corbeil, C.R.; Thielges, S.; Schwartzentruber, J.A.; Moitessier, N. Toward a Computational Tool Predicting the Stereochemical Outcome of Asymmetric Reactions: Development and Application of a Rapid and Accurate Program Based on Organic Principles. Angew. Chem. Int. Ed. (2008) 47, 2635-2638
Lawandi, J., Toumieux, S., Seyer, V., Campbell, P., Thielges, S., Juillerat-Jeanneret, L., Moitessier, N. Constrained peptidomimetics reveal detailed geometric requirements of covalent prolyl oligopeptidase inhibitors. Journal of Medicinal Chemistry 52 (21), pp. 6672-6684.
Fay, A.-M.L., Corbeil, C.R., Brown, P., Moitessier, N., Bowie, D. Functional characterization and in silico docking of full and partial GluK2 kainate receptor agonists. Molecular Pharmacology 75 (5), pp. 1096-1107.
Therrien, E., Larouche, G., Manku, S., Allan, M., Nguyen, N., Styhler, S., Robert, M.-F., Wahhab, A. et al. 1,2-Diamines as inhibitors of co-activator associated arginine methyltransferase 1 (CARM1). Bioorganic and Medicinal Chemistry Letters 19 (23), pp. 6725-6732.
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