Isabelle Théret

Molecular Dynamics Simulations and Kinetic Measurements to Estimate and Predict Protein–Ligand Residence Times

Luca Mollica, Isabelle Théret, Mathias Antoine et al. · Journal of Medicinal Chemistry · 2016 · 107 citations · Full text

Natural Sciences, Biophysics, Computational Biophysics +16

Binding mode prediction and MD/MMPBSA-based free energy ranking for agonists of REV-ERBα/NCoR

Yvonne Westermaier, Sergio Ruiz‐Carmona, Isabelle Théret et al. · Journal of Computer-Aided Molecular Design · 2017 · 45 citations

Pharmacy, Medicinal Chemistry, Pharmacology +14

2P2I _HUNTER : a tool for filtering orthosteric protein–protein interaction modulators via a dedicated support vector machine

Véronique Hamon, Raphaël Bourgeas, Pierre Ducrot et al. · Journal of The Royal Society Interface · 2013 · 42 citations · Full text

Pharmacy, Medicinal Chemistry, Pharmacology +17

Structure–Activity Relationship of Azaindole-Based Glucokinase Activators

Attila Paczal, Balázs Bálint, Csaba Weber et al. · Journal of Medicinal Chemistry · 2015 · 23 citations · Full text

Pharmacy, Biochemistry, Medicinal Chemistry +15

Dynamics of hERG Closure Allow Novel Insights into hERG Blocking by Small Molecules

Peter Schmidtke, Marine Ciantar, Isabelle Théret et al. · Journal of Chemical Information and Modeling · 2014 · 18 citations

Pharmacy, Medicinal Chemistry, Pharmacology +15