Nicolas Moitessier

22 papers Journal 22
YearRankTypeTitle / Venue / Authors
2023 J jnl
14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon.
CoRR
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
2022 J jnl
Docking Ligands into Flexible and Solvated Macromolecules. 8. Forming New Bonds─Challenges and Opportunities.
J. Chem. Inf. Model.
Anne Labarre, Julia K. Stille, Mihai Burai-Patrascu, Andrew Martins, Joshua Pottel, Nicolas Moitessier
2020 J jnl
Use of Extended-Hückel Descriptors for Rapid and Accurate Predictions of Conjugated Torsional Energy Barriers.
J. Chem. Inf. Model.
Wanlei Wei, Candide Champion, Stephen J. Barigye, Zhaomin Liu, Paul Labute, Nicolas Moitessier
2019 J jnl
Atom Type Independent Modeling of the Conformational Energy of Benzylic, Allylic, and Other Bonds Adjacent to Conjugated Systems.
J. Chem. Inf. Model.
Candide Champion, Stephen J. Barigye, Wanlei Wei, Zhaomin Liu, Paul Labute, Nicolas Moitessier
2019 J jnl
Leveraging binding-site structure for drug discovery with point-cloud methods.
CoRR
Vincent Mallet, Carlos G. Oliver, Nicolas Moitessier, Jérôme Waldispühl
2019 J jnl
Predicting Positions of Bridging Water Molecules in Nucleic Acid-Ligand Complexes.
J. Chem. Inf. Model.
Wanlei Wei, Jiaying Luo, Jérôme Waldispühl, Nicolas Moitessier
2019 J jnl
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.
Wanlei Wei, Candide Champion, Zhaomin Liu, Stephen J. Barigye, Paul Labute, Nicolas Moitessier
2018 J jnl
Atom Types Independent Molecular Mechanics Method for Predicting the Conformational Energy of Small Molecules.
J. Chem. Inf. Model.
Zhaomin Liu, Stephen J. Barigye, Moeed Shahamat, Paul Labute, Nicolas Moitessier
2017 J jnl
Customizable Generation of Synthetically Accessible, Local Chemical Subspaces.
J. Chem. Inf. Model.
Joshua Pottel, Nicolas Moitessier
2016 J jnl
Elucidating Hyperconjugation from Electronegativity to Predict Drug Conformational Energy in a High Throughput Manner.
J. Chem. Inf. Model.
Zhaomin Liu, Joshua Pottel, Moeed Shahamat, Anna Tomberg, Paul Labute, Nicolas Moitessier
2015 J jnl
Single-Point Mutation with a Rotamer Library Toolkit: Toward Protein Engineering.
J. Chem. Inf. Model.
Joshua Pottel, Nicolas Moitessier
2014 J jnl
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.
Eric Therrien, Nathanael Weill, Anna Tomberg, Christopher R. Corbeil, Devin Lee, Nicolas Moitessier
2014 J jnl
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.
Joshua Pottel, Eric Therrien, James L. Gleason, Nicolas Moitessier
2012 J jnl
Development of a Computational Tool to Rival Experts in the Prediction of Sites of Metabolism of Xenobiotics by P450s.
J. Chem. Inf. Model.
Valérie Campagna-Slater, Joshua Pottel, Eric Therrien, Louis-David Cantin, Nicolas Moitessier
2012 J jnl
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.
Eric Therrien, Pablo Englebienne, Andrew G. Arrowsmith, Rodrigo Mendoza-Sanchez, Christopher R. Corbeil, Nathanael Weill, Valérie Campagna-Slater, Nicolas Moitessier
2011 J jnl
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.
Nathanael Weill, Christopher R. Corbeil, Joris W. De Schutter, Nicolas Moitessier
2009 J jnl
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.
Christopher R. Corbeil, Nicolas Moitessier
2009 J jnl
Docking Ligands into Flexible and Solvated Macromolecules. 4. Are Popular Scoring Functions Accurate for this Class of Proteins?
J. Chem. Inf. Model.
Pablo Englebienne, Nicolas Moitessier
2009 J jnl
Docking Ligands into Flexible and Solvated Macromolecules. 5. Force-Field-Based Prediction of Binding Affinities of Ligands to Proteins.
J. Chem. Inf. Model.
Pablo Englebienne, Nicolas Moitessier
2008 J jnl
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.
Christopher R. Corbeil, Pablo Englebienne, Constantin G. Yannopoulos, Laval Chan, Sanjoy K. Das, Darius Bilimoria, Lucille L'Heureux, Nicolas Moitessier
2007 J jnl
Docking Ligands into Flexible and Solvated Macromolecules, 1. Development and Validation of FITTED 1.0.
J. Chem. Inf. Model.
Christopher R. Corbeil, Pablo Englebienne, Nicolas Moitessier
2001 J jnl
A comparative docking study and the design of potentially selective MMP inhibitors.
J. Comput. Aided Mol. Des.
Stephen Hanessian, Nicolas Moitessier, Eric Therrien