A comparative docking study and the design of potentially selective MMP inhibitors. - Stephen Hanessian; Nicolas Moitessier; Eric Therrien (J. Comput. Aided Mol. Des., 2001)

Docking Ligands into Flexible and Solvated Macromolecules, 1. Development and Validation of FITTED 1.0. - Christopher R. Corbeil; Pablo Englebienne; Nicolas Moitessier (J. Chem. Inf. Model., 2007)

Docking Ligands into Flexible and Solvated Macromolecules. 2. Development and Application of Fitted 1.5 to the Virtual Screening of Potential HCV Polymerase Inhibitors. - Christopher R. Corbeil; Pablo Englebienne; Constantin G. Yannopoulos; Laval Chan; Sanjoy K. Das; Darius Bilimoria; Lucille L'Heureux; Nicolas Moitessier (J. Chem. Inf. Model., 2008)

Docking Ligands into Flexible and Solvated Macromolecules. 3. Impact of Input Ligand Conformation, Protein Flexibility, and Water Molecules on the Accuracy of Docking Programs. - Christopher R. Corbeil; Nicolas Moitessier (J. Chem. Inf. Model., 2009)

Docking Ligands into Flexible and Solvated Macromolecules. 4. Are Popular Scoring Functions Accurate for this Class of Proteins? - Pablo Englebienne; Nicolas Moitessier (J. Chem. Inf. Model., 2009)

Docking Ligands into Flexible and Solvated Macromolecules. 5. Force-Field-Based Prediction of Binding Affinities of Ligands to Proteins. - Pablo Englebienne; Nicolas Moitessier (J. Chem. Inf. Model., 2009)

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. - Nathanael Weill; Christopher R. Corbeil; Joris W. De Schutter; Nicolas Moitessier (J. Comput. Chem., 2011)

Development of a Computational Tool to Rival Experts in the Prediction of Sites of Metabolism of Xenobiotics by P450s. - Valérie Campagna-Slater; Joshua Pottel; Eric Therrien; Louis-David Cantin; Nicolas Moitessier (J. Chem. Inf. Model., 2012)

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. - Eric Therrien; Pablo Englebienne; Andrew G. Arrowsmith; Rodrigo Mendoza-Sanchez; Christopher R. Corbeil; Nathanael Weill; Valérie Campagna-Slater; Nicolas Moitessier (J. Chem. Inf. Model., 2012)

Docking Ligands into Flexible and Solvated Macromolecules. 6. Development and Application to the Docking of HDACs and other Zinc Metalloenzymes Inhibitors. - Joshua Pottel; Eric Therrien; James L. Gleason; Nicolas Moitessier (J. Chem. Inf. Model., 2014)

Docking Ligands into Flexible and Solvated Macromolecules, 7. Impact of Protein Flexibility and Water Molecules on Docking-Based Virtual Screening Accuracy. - Eric Therrien; Nathanael Weill; Anna Tomberg; Christopher R. Corbeil; Devin Lee; Nicolas Moitessier (J. Chem. Inf. Model., 2014)

Single-Point Mutation with a Rotamer Library Toolkit: Toward Protein Engineering. - Joshua Pottel; Nicolas Moitessier (J. Chem. Inf. Model., 2015)

Elucidating Hyperconjugation from Electronegativity to Predict Drug Conformational Energy in a High Throughput Manner. - Zhaomin Liu; Joshua Pottel; Moeed Shahamat; Anna Tomberg; Paul Labute; Nicolas Moitessier (J. Chem. Inf. Model., 2016)

Customizable Generation of Synthetically Accessible, Local Chemical Subspaces. - Joshua Pottel; Nicolas Moitessier (J. Chem. Inf. Model., 2017)

Atom Types Independent Molecular Mechanics Method for Predicting the Conformational Energy of Small Molecules. - Zhaomin Liu; Stephen J. Barigye; Moeed Shahamat; Paul Labute; Nicolas Moitessier (J. Chem. Inf. Model., 2018)

Leveraging binding-site structure for drug discovery with point-cloud methods. - Vincent Mallet; Carlos G. Oliver; Nicolas Moitessier; Jérôme Waldispühl (CoRR, 2019)

Atom Type Independent Modeling of the Conformational Energy of Benzylic, Allylic, and Other Bonds Adjacent to Conjugated Systems. - Candide Champion; Stephen J. Barigye; Wanlei Wei; Zhaomin Liu; Paul Labute; Nicolas Moitessier (J. Chem. Inf. Model., 2019)

Torsional Energy Barriers of Biaryls Could Be Predicted by Electron Richness/Deficiency of Aromatic Rings; Advancement of Molecular Mechanics toward Atom-Type Independence. - Wanlei Wei; Candide Champion; Zhaomin Liu; Stephen J. Barigye; Paul Labute; Nicolas Moitessier (J. Chem. Inf. Model., 2019)

Predicting Positions of Bridging Water Molecules in Nucleic Acid-Ligand Complexes. - Wanlei Wei; Jiaying Luo; Jérôme Waldispühl; Nicolas Moitessier (J. Chem. Inf. Model., 2019)

Use of Extended-Hückel Descriptors for Rapid and Accurate Predictions of Conjugated Torsional Energy Barriers. - Wanlei Wei; Candide Champion; Stephen J. Barigye; Zhaomin Liu; Paul Labute; Nicolas Moitessier (J. Chem. Inf. Model., 2020)

Docking Ligands into Flexible and Solvated Macromolecules. 8. Forming New Bonds─Challenges and Opportunities. - Anne Labarre; Julia K. Stille; Mihai Burai Patrascu; Andrew Martins; Joshua Pottel; Nicolas Moitessier (J. Chem. Inf. Model., 2022)

14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon. - Kevin Maik Jablonka; Qianxiang Ai; Alexander Al-Feghali; Shruti Badhwar; Joshua D. Bocarsly; Andres M. Bran; Stefan Bringuier; L. Catherine Brinson; Kamal Choudhary; Defne Circi; Sam Cox; Wibe A. de Jong; et al. (CoRR, 2023)