Published References for FITTED and related work

1. 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.

2. 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.

3. 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.

4. Englebienne, P., Moitessier, N. Docking ligands into flexible and solvated macromolecules. 4. Are popular scoring functions accurate for this class of proteins? Journal of Chemical Information and Modeling 49 (6), pp. 1568-1580.

5. Englebienne, P., Moitessier, N. Docking ligands into flexible and solvated macromolecules. 5. Force-field-based prediction of binding affinities of ligands to proteins. Journal of Chemical Information and Modeling 49 (11), pp. 2564-2571.

6. 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.

7. Corbeil, C.R., Therrien, E., Moitessier, N. Modeling reality for optimal docking of small molecules to biological targets. Current Computer-Aided Drug Design 5 (4), pp. 241-263.  

8. Moitessier, N.; Westhof, E.; Hanessian, S., Docking of aminoglycosides to hydrated and
   flexible RNA. J. Med. Chem. (2006) 49, 1023-1033. 

9. 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.

10. 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. 

11. 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

12. 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.

13. 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.

14.  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.

Useful and relevant links:

1. Prof. Nicolas Moitessier webpage: http://moitessier-group.mcgill.ca 

2. Sybyl Mol2 format: http://www.tripos.com/data/support/mol2.pdf