Towards a complete structure of the hERG channel. - Peter Schmidtke; Ciantar Marine; Isabelle Theret; Pierre Ducrot (J. Cheminformatics, 2013)

Dynamics of hERG Closure Allow Novel Insights into hERG Blocking by Small Molecules. - Peter Schmidtke; Marine Ciantar; Isabelle Theret; Pierre Ducrot (J. Chem. Inf. Model., 2014)

Binding mode prediction and MD/MMPBSA-based free energy ranking for agonists of REV-ERBα/NCoR. - Yvonne Westermaier; Sergio Ruiz-Carmona; Isabelle Theret; Françoise Perron-Sierra; Guillaume Poissonnet; Catherine Dacquet; Jean A. Boutin; Pierre Ducrot; Xavier Barril (J. Comput. Aided Mol. Des., 2017)

FastGrow: on-the-fly growing and its application to DYRK1A. - Patrick Penner; Virginie Y. Martiny; Louis Bellmann; Florian Flachsenberg; Marcus Gastreich; Isabelle Theret; Christophe Meyer; Matthias Rarey (J. Comput. Aided Mol. Des., 2022)