What we do

The Molecular Modelling Group studies molecular interactions using modelling techniques such as homology modelling, molecular dynamics, docking and free energy simulations. Our main activity consists in developing and applying methods for computer-aided protein engineering and drug design. Notably, we develop novel inhibitors of important targets for cancer therapy and design optimized proteins, such as T-cell receptors, for cancer immunotherapy. We develop and maintain web tools for drug design, such as SwissDock, SwissTargetPrediction and SwissADME. We also run the Protein Modelling Facility of the University of Lausanne.

Find out more about the Group’s activities

Main publications 2021

Röhrig U F et al.
Structure and Plasticity of Indoleamine 2,3-Dioxygenase 1 (IDO1)
J Med Chem, 10.1021/acs.jmedchem.1c01665

Merkle P S et al.
Probing the Conformational Dynamics of Affinity-Enhanced T Cell Receptor Variants upon Binding the Peptide-Bound Major Histocompatibility Complex by Hydrogen/Deuterium Exchange Mass Spectrometry
Biochemistry, 10.1021/acs.biochem.1c00035

Röhrig U F et al.
Azole-Based Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors
J Med Chem, 10.1021/acs.jmedchem.0c01968