Nicolas Moitessier

26PUBLICATIONS
73CO-AUTHORS
Semi- and unsupervised learningCheminformatics and quantitative structure-activity relationshipsBiologically active moleculesColloid and surface chemistryComputer aided design
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Publications (26)

|Mar 26, 2026
Development of a pKa predictor (pKaLearn) by leveraging teaching experience to improve machine learning.

Jérôme Genzling, Ziling Luo, Benjamin Weiser

|Aug 25, 2025
Inhibitor-induced dimerization mediates lufotrelvir resistance in mutants of SARS-CoV-2 3C-like protease.

Guanyu Wang, Felipe Venegas, Andres Rueda

|Mar 19, 2025
Mechanistic Characterization of Covalent Enzyme Inhibition by Isothermal Titration Calorimetry Kinetic Competition (ITC-KC).

Christopher Hennecker, Felipe Venegas, Guanyu Wang

|Dec 07, 2023
A naturally occurring G11S mutation in the 3C-like protease from the SARS-CoV-2 virus dramatically weakens the dimer interface.

Guanyu Wang, Felipe A Venegas, Andres M Rueda

|Nov 28, 2023
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

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