Intermolecular interactions of the extended recognition site of VIM-2 metallo-β-lactamase with 1, 2, 4-triazole-3-thione inhibitors. Validations of a polarizable molecular mechanics potential by ab initio QC. - Karolina Kwapien; Laurent Gavara; Jean-Denis Docquier; Dorothée Berthomieu; Jean-François Hernandez; Nohad Gresh (J. Comput. Chem., 2021)

Multiple Instance Learning Based on Mol2vec Molecular Substructure Embeddings for Discovery of NDM-1 Inhibitors. - Thomas Papastergiou; Jérôme Azé; Sandra Bringay; Maxime Louet; Pascal Poncelet; Laurent Gavara (PACBB, 2022)

Discovering NDM-1 inhibitors using molecular substructure embeddings representations. - Thomas Papastergiou; Jérôme Azé; Sandra Bringay; Maxime Louet; Pascal Poncelet; Miyanou Rosales-Hurtado; Yen Vo-Hoang; Patricia Licznar-Fajardo; Jean-Denis Docquier; Laurent Gavara (J. Integr. Bioinform., 2023)