Multiple Structures for Virtual Ligand Screening: Defining Binding Site Properties-Based Criteria to Optimize the Selection of the Query. - Nesrine Ben Nasr; Hélène Guillemain; Nathalie Lagarde; Jean-François Zagury; Matthieu Montès (J. Chem. Inf. Model., 2013)

Importance of the Pharmacological Profile of the Bound Ligand in Enrichment on Nuclear Receptors: Toward the Use of Experimentally Validated Decoy Ligands. - Nathalie Lagarde; Jean-François Zagury; Matthieu Montès (J. Chem. Inf. Model., 2014)

Benchmarking Data Sets for the Evaluation of Virtual Ligand Screening Methods: Review and Perspectives. - Nathalie Lagarde; Jean-François Zagury; Matthieu Montès (J. Chem. Inf. Model., 2015)

Discriminating agonist and antagonist ligands of the nuclear receptors using 3D-pharmacophores. - Nathalie Lagarde; Solenne Delahaye; Jean-François Zagury; Matthieu Montès (J. Cheminformatics, 2016)

Comparative evaluation of shape retrieval methods on macromolecular surfaces: an application of computer vision methods in structural bioinformatics. - Mohamed Machat; Florent Langenfeld; Daniela Craciun; Léa Sirugue; Taoufik Labib; Nathalie Lagarde; Maxime Maria; Matthieu Montès (Bioinform., 2021)

Machine learning-driven identification of drugs inhibiting cytochrome P450 2C9. - Elodie Goldwaser; Catherine Laurent; Nathalie Lagarde; Sylvie Fabrega; Laure Nay; Bruno O. Villoutreix; Christian Jelsch; Arnaud B. Nicot; Marie-Anne Loriot; Maria A. Miteva (PLoS Comput. Biol., 2022)

VTX: Real-time high-performance molecular structure and dynamics visualization software. - Maxime Maria; Simon Guionnière; Nicolas Dacquay; Cyprien Plateau-Holleville; Valentin Guillaume; Vincent Larroque; Jean Lardé; Yassine Naimi; Jean-Philip Piquemal; Guillaume Levieux; Nathalie Lagarde; Stéphane Mérillou; et al. (CoRR, 2025)