Dataset's chemical diversity limits the generalizability of machine learning predictions. - Marta Glavatskikh; Jules Leguy; Gilles Hunault; Thomas Cauchy; Benoit Da Mota (J. Cheminformatics, 2019)

EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation. - Jules Leguy; Thomas Cauchy; Marta Glavatskikh; Béatrice Duval; Benoit Da Mota (J. Cheminformatics, 2020)

Scalable estimator of the diversity for de novo molecular generation resulting in a more robust QM dataset (OD9) and a more efficient molecular optimization. - Jules Leguy; Marta Glavatskikh; Thomas Cauchy; Benoit Da Mota (J. Cheminformatics, 2021)

CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson's Disease Associated Protein. - Fengling Li; Suzanne Ackloo; Cheryl H. Arrowsmith; Fuqiang Ban; Christopher J. Barden; Hartmut Beck; Jan Beránek; Francois Berenger; Albina Bolotokova; Guillaume Bret; Marko Breznik; Emanuele Carosati; et al. (J. Chem. Inf. Model., 2024)