Nicolas Moitessier

Publication Activity (10 Years)

Years Active: 2001-2023
Publications (10 Years): 10

Top Topics

Gene Expression Levels

Top Venues

J. Chem. Inf. Model.

Publications

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, Matthew L. Evans, Nicolas Gastellu, Jerome Genzling, María Victoria Gil, Ankur K. Gupta, Zhi Hong, Alishba Imran, Sabine Kruschwitz, Anne Labarre, Jakub Lála, Tao Liu, Steven Ma, Sauradeep Majumdar, Garrett W. Merz, Nicolas Moitessier, Elias Moubarak, Beatriz Mouriño, Brenden Pelkie, Michael Pieler, Mayk Caldas Ramos, Bojana Rankovic, Samuel G. Rodriques, Jacob N. Sanders, Philippe Schwaller, Marcus Schwarting, Jiale Shi, Berend Smit, Ben E. Smith, Joren Van Heck, Christoph Völker, Logan T. Ward, Sean Warren, Benjamin Weiser, Sylvester Zhang, Xiaoqi Zhang, Ghezal Ahmad Zia, Aristana Scourtas, K. J. Schmidt, Ian T. Foster, Andrew D. White, Ben Blaiszik
14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon. CoRR (2023)
Anne Labarre, Julia K. Stille, Mihai Burai Patrascu, Andrew Martins, Joshua Pottel, Nicolas Moitessier
Docking Ligands into Flexible and Solvated Macromolecules. 8. Forming New Bonds─Challenges and Opportunities. J. Chem. Inf. Model. 62 (4) (2022)
Wanlei Wei, Candide Champion, Stephen J. Barigye, Zhaomin Liu, Paul Labute, Nicolas Moitessier
Use of Extended-Hückel Descriptors for Rapid and Accurate Predictions of Conjugated Torsional Energy Barriers. J. Chem. Inf. Model. 60 (7) (2020)
Wanlei Wei, Jiaying Luo, Jérôme Waldispühl, Nicolas Moitessier
Predicting Positions of Bridging Water Molecules in Nucleic Acid-Ligand Complexes. J. Chem. Inf. Model. 59 (6) (2019)
Vincent Mallet, Carlos G. Oliver, Nicolas Moitessier, Jérôme Waldispühl
Leveraging binding-site structure for drug discovery with point-cloud methods. CoRR (2019)
Candide Champion, Stephen J. Barigye, Wanlei Wei, Zhaomin Liu, Paul Labute, Nicolas Moitessier
Atom Type Independent Modeling of the Conformational Energy of Benzylic, Allylic, and Other Bonds Adjacent to Conjugated Systems. J. Chem. Inf. Model. 59 (11) (2019)
Wanlei Wei, Candide Champion, Zhaomin Liu, Stephen J. Barigye, Paul Labute, Nicolas Moitessier
Torsional Energy Barriers of Biaryls Could Be Predicted by Electron Richness/Deficiency of Aromatic Rings; Advancement of Molecular Mechanics toward Atom-Type Independence. J. Chem. Inf. Model. 59 (11) (2019)
Zhaomin Liu, Stephen J. Barigye, Moeed Shahamat, Paul Labute, Nicolas Moitessier
Atom Types Independent Molecular Mechanics Method for Predicting the Conformational Energy of Small Molecules. J. Chem. Inf. Model. 58 (1) (2018)
Joshua Pottel, Nicolas Moitessier
Customizable Generation of Synthetically Accessible, Local Chemical Subspaces. J. Chem. Inf. Model. 57 (3) (2017)
Zhaomin Liu, Joshua Pottel, Moeed Shahamat, Anna Tomberg, Paul Labute, Nicolas Moitessier
Elucidating Hyperconjugation from Electronegativity to Predict Drug Conformational Energy in a High Throughput Manner. J. Chem. Inf. Model. 56 (4) (2016)
Joshua Pottel, Nicolas Moitessier
Single-Point Mutation with a Rotamer Library Toolkit: Toward Protein Engineering. J. Chem. Inf. Model. 55 (12) (2015)
Joshua Pottel, Eric Therrien, James L. Gleason, Nicolas Moitessier
Docking Ligands into Flexible and Solvated Macromolecules. 6. Development and Application to the Docking of HDACs and other Zinc Metalloenzymes Inhibitors. J. Chem. Inf. Model. 54 (1) (2014)
Eric Therrien, Nathanael Weill, Anna Tomberg, Christopher R. Corbeil, Devin Lee, Nicolas Moitessier
Docking Ligands into Flexible and Solvated Macromolecules, 7. Impact of Protein Flexibility and Water Molecules on Docking-Based Virtual Screening Accuracy. J. Chem. Inf. Model. 54 (11) (2014)
Eric Therrien, Pablo Englebienne, Andrew G. Arrowsmith, Rodrigo Mendoza-Sanchez, Christopher R. Corbeil, Nathanael Weill, Valérie Campagna-Slater, Nicolas Moitessier
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. 52 (1) (2012)
Valérie Campagna-Slater, Joshua Pottel, Eric Therrien, Louis-David Cantin, Nicolas Moitessier
Development of a Computational Tool to Rival Experts in the Prediction of Sites of Metabolism of Xenobiotics by P450s. J. Chem. Inf. Model. 52 (9) (2012)
Nathanael Weill, Christopher R. Corbeil, Joris W. De Schutter, Nicolas Moitessier
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. J. Comput. Chem. 32 (13) (2011)
Pablo Englebienne, Nicolas Moitessier
Docking Ligands into Flexible and Solvated Macromolecules. 5. Force-Field-Based Prediction of Binding Affinities of Ligands to Proteins. J. Chem. Inf. Model. 49 (11) (2009)
Christopher R. Corbeil, Nicolas Moitessier
Docking Ligands into Flexible and Solvated Macromolecules. 3. Impact of Input Ligand Conformation, Protein Flexibility, and Water Molecules on the Accuracy of Docking Programs. J. Chem. Inf. Model. 49 (4) (2009)
Pablo Englebienne, Nicolas Moitessier
Docking Ligands into Flexible and Solvated Macromolecules. 4. Are Popular Scoring Functions Accurate for this Class of Proteins? J. Chem. Inf. Model. 49 (6) (2009)
Christopher R. Corbeil, Pablo Englebienne, Constantin G. Yannopoulos, Laval Chan, Sanjoy K. Das, Darius Bilimoria, Lucille L'Heureux, Nicolas Moitessier
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. 48 (4) (2008)
Christopher R. Corbeil, Pablo Englebienne, Nicolas Moitessier
Docking Ligands into Flexible and Solvated Macromolecules, 1. Development and Validation of FITTED 1.0. J. Chem. Inf. Model. 47 (2) (2007)
Stephen Hanessian, Nicolas Moitessier, Eric Therrien
A comparative docking study and the design of potentially selective MMP inhibitors. J. Comput. Aided Mol. Des. 15 (10) (2001)