Nicolas Moitessier

McGill University

Canada

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Articles (17)

Year:

2025

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2025

Year:

2024

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2024

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2024

Machine learning-augmented docking: enhancing physics-based docking with XGB to achieve state-of-the-art CYP inhibition prediction resulting in enhanced accuracy while maintaining generalizability.

Year:

2023

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2023

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2023

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2022

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2022

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2022

Year:

2022

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2021

Year:

2021

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2020

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2020

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2020

Collaborators (6)

Julie Ross

Institut de recherches cliniques de Montréal

CANADA

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Moulay A. Alaoui-Jamali

McGill University

CANADA

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Stephen Jones Barigye

universidad autónoma de madrid (uam)

SPAIN

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Maureen McKeague

Assistant Professor

McGill University

CANADA

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Anthony K. Mittermaier

McGill University

CANADA

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Christopher Thibodeaux

Assistant Professor

McGill University

CANADA

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Nicolas Moitessier

Research Interests

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Articles (17)

Inhibitor‐induced dimerization mediates lufotrelvir resistance in mutants of SARS‐CoV‐2 3C‐like protease

Mechanistic Characterization of Covalent Enzyme Inhibition by Isothermal Titration Calorimetry Kinetic Competition (ITC-KC)

A sensitive and scalable fluorescence anisotropy single stranded RNA targeting approach for monitoring riboswitch conformational states

A naturally occurring G11S mutation in the 3C‐like protease from the SARS‐CoV‐2 virus dramatically weakens the dimer interface

Computational methods for asymmetric catalysis

Machine learning-augmented docking. 1. CYP inhibition prediction

Computational and biophysical methods for the discovery and optimization of covalent drugs

Machine learning-augmented docking. 1. CYP inhibition prediction

Novel Aurora A and Protein Kinase C (α, β1, β2, and θ) Multitarget Inhibitors: Impact of Selenium Atoms on the Potency and Selectivity

Modulating the selectivity of inhibitors for prolyl oligopeptidase inhibitors and fibroblast activation protein-α for different indications

A cryptic third active site in cyanophycin synthetase creates primers for polymerization

Docking Ligands into Flexible and Solvated Macromolecules. 8. Forming New Bonds─Challenges and Opportunities

Mutations in Dynamic Structural Elements Alter the Kinetics and Fidelity of the Multifunctional Class II Lanthipeptide Synthetase, HalM2

Targeting MYC: From understanding its biology to drug discovery

Use of Extended-Hückel Descriptors for Rapid and Accurate Predictions of Conjugated Torsional Energy Barriers

From desktop to benchtop with automated computational workflows for computer-aided design in asymmetric catalysis

Discovery of covalent prolyl oligopeptidase boronic ester inhibitors

Collaborators (6)

Julie Ross

Moulay A. Alaoui-Jamali

Stephen Jones Barigye

Maureen McKeague

Anthony K. Mittermaier

Christopher Thibodeaux

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