Scientific Publications

The REACT2D and FINDERS Programs and VIRTUAL CHEMIST Platform
  • Pottel J., Moitessier N. Customizable Generation of Synthetically Accessible, Local Chemical Subspaces "Journal of Chemical Information and Modeling" (2017), 57, 454-467 link

  • The MUTATE and IMPACTS Programs (biocatalysis)
  • Schiavini, P., Cheong K.J., Moitessier N., Auclair K. Active site crowding of P450 3A4 as a strategy to alter its selectivity "ChemBioChem" (2017), 18, 248-252 link

  • The FITTED Program (HDAC inhibitors)
  • McCracken et al. Phosphorylation of a constrained azacyclic FTY720 analog enhances anti-leukemic activity without inducing S1P receptor activation "Leukemia" (2017), link

  • The FITTED Program (account)
  • Moitessier N., Pottel J., Therrien E., Englebienne P., Liu Z., Tomberg A., Corbeil C.R. Medicinal Chemistry Projects Requiring Imaginative Structure-Based Drug Design Methods "Accounts of Chemical Research" (2016), 49 (9), 1646-1657 link

  • Covalent docking with FITTED (POP inhibitors)
  • Mariaule G., De Cesco S., Airaghi F., Kurian J., Schiavini P., Rocheleau S., Huskić I., Auclair K., Mittermaier A., Moitessier N. 3-Oxo-hexahydro-1H-isoindole-4-carboxylic acid as a Drug Chiral Bicyclic Scaffold: Structure-based Design and Preparation of Conformationally Constrained Covalent and Non-Covalent Prolyl Oligopeptidase Inhibitors "Journal of Medicinal Chemistry" (2016), 59 (9), 4221-4234 link

  • The MUTATE Program (version 1.0)
  • Pottel J., Moitessier N. Single-Point Mutation with a Rotamer Library Toolkit: Toward Protein Engineering "Journal of Chemical Information and Modeling" (2015), 55, 12, 2657-2671 link

  • The METABOLICS Program (version 1.0)
  • Tomberg A., Pottel J., Liu Z., Labute P., Moitessier N. Understanding P450-mediated Bio-transformations into Epoxide and Phenolic Metabolites "Angewandte Chemie International Edition" (2015),54, 11, 13743–13747 link

  • The IMPACTS Program (POP inhibitors metabolism)
  • Schiavini P., Pottel J., Moitessier N., Auclair K. Metabolic Instability of Cyanothiazolidine-Based Prolyl Oligopeptidase Inhibitors: a Structural Assignment Challenge and Potential Medicinal Chemistry Implications "ChemMedChem" (2015), 10, 1174-1183 link

  • The FITTED Program (GluK2 antagonists)
  • Schiavini P., Dawe B., Bowie D., Moitessier N. Discovery of novel small-molecule antagonists for GluK2 "Bioorganic & Medicinal Chemistry Letters" (2015), 25, 2416-2420 link

  • The FITTED Program (HDAC inhibitors)
  • Mendoza-Sanchez R., Cotnoir-White D., Kulpa J., Jutras I., Pottel J., Moitessier N., Mader S., Gleason J. L. Design, synthesis and evaluation of antiestrogen and histone deacetylase inhibitor molecular hybrids "Bioorganic & Medicinal Chemistry" (2015), 23, 7597-7606 link

  • The FITTED Program: Protein Flexibility and Water Molecules (Evaluation)
  • Therrien E., Weill N., Tomberg A., Corbeil C.R., Lee D., Moitessier N. Docking Ligands into Flexible and Solvated Macromolecules. 7. Impact of Protein Flexibility and Water Molecules on Docking-Based Virtual Screening Accuracy "Journal of Chemical Information and Modeling" (2014), 54, 11, 3198-3210 link

  • The FITTED Program (version 3.1: Docking to Zinc Metalloenzymes)
  • Pottel J., Therrien E., Gleason J.L., Moitessier N. Docking Ligands into Flexible and Solvated Macromolecules. 6. Development and Application to the Docking of HDACs and other Zinc Metalloenzymes Inhibitors "Journal of Chemical Information and Modeling" (2014), 54, 1, 254-265 link

  • The Metabolism Prediction IMPACTS Program (version 1.0)
  • Campagna-Slater V., Pottel J., Therrien E., Cantin L.-D., Moitessier N. Development of a computational tool to rival experts in the prediction of sites of metabolism of xenobiotics by P450s "Journal of Chemical Information and Modeling"(2012), 52, 9, 2471-2483 link

  • Covalent Docking - Virtual Screen with FITTED (prolyl oligopeptidase inhibitors)
  • 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 "Journal of Medicinal Chemistry"(2012), 55, 14, 6306-6315 link

  • The FORECASTER Platform
  • 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 modulatorswith FORECASTER, a novel platform for drug discovery "Journal of Chemical Information and Modeling"(2012), 52, 1, 210-224 link

  • Docking to G-Quadruplexes with FITTED (telomerase inhibitors)
  • Castor K.J., Mancini J., Fakhoury J., Weill N., Kieltyka R., Englebienne P., Avakyan N., Mittermaier A., Autexier C., Moitessier N., Sleiman H.F. Platinum(II) phenanthroimidazoles for targeting telomeric G-quadruplexes "ChemMedChem"(2012), 7, 1, 85-94 link

  • The ACE Program (version 2.2)
  • 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, 13, 2878-2889 link

  • Docking with FITTED (vitamin D receptor antagonists)
  • Lamblin M., Spingarn R., Wang T.-T., Burger M.C., Dabbas B., Moitessier N., White J.H., Gleason J.L. An o-aminoanilide analogue of 1α,25-dihydroxyvitamin D-3 functions as a strong vitamin D receptor antagonist "Journal of Medicinal Chemistry"(2010), 53, 20, 7461-7465 link

  • Asymmetric Catalyst Design (Review)
  • Corbeil C.R., Moitessier N. Theory and application of medium to high throughput prediction method techniques for asymmetric catalyst design "Journal of Molecular Catalysis A: Chemical"(2010), 324, 1-2, 146-155 link

  • Docking Programs (Review)
  • Corbeil C.R., Therrien E., Moitessier N. Modeling reality for optimal docking of small molecules to biological targets "Current Computer-Aided Drug Design"(2009), 5, 4, 241-263 link

  • Covalent Docking with FITTED (prolyl oligopeptidase inhibitors)
  • 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"(2009), 52, 21, 6672-6684 link

  • The FITTED Program (version 2.6, RankScore scoring function)
  • 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"(2009), 49, 11, 2564-2571 link

  • The FITTED Program (version 2.6, RankScore scoring function)
  • 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"(2009), 49, 6, 1568-1580 link

  • The FITTED Program (version 2.6)
  • 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"(2009), 49, 4, 997-1009 link

  • Protein Flexibility with FITTED (version 2.0)
  • 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"(2009), 75, 5, 1096-1107 link

  • The FITTED Program (version 1.5)
  • 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 "Journal of Chemical Information and Modeling"(2008), 48, 4, 902-909 link

  • The ACE Program (version 1.0)
  • 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 "Angewandte Chemie - International Edition"(2008), 47, 14, 2635-2638 link

  • Docking Programs (review)
  • Moitessier N., Englebienne P., Lee D., Lawandi J., Corbeil C.R. Towards the development of universal, fast and highly accurate docking/scoring methods: A long way to go "British Journal of Pharmacology"(2008), 153, SUPPL. 1, S7-S26 link

  • The FITTED Program (version 1.0)
  • Corbeil C.R., Englebienne P., Moitessier N. Docking ligands into flexible and solvated macromolecules. 1. Development and validation of FITTED 1.0 "Journal of Chemical Information and Modeling"(2007), 47, 2, 435-449 link