Computer-aided drug design
The Sotriffer lab is dedicated to computational medicinal chemistry and computer-aided molecular design. In particular, we are interested in the investigation of protein-ligand interactions and computational methods for structure-based drug design. We develop new scoring functions for the prediction of binding affinities and apply virtual screening and docking techniques to develop new ligands for protein targets of known structure. To improve our understanding of the properties of particular protein-ligand complexes, we make extensive use of molecular dynamics simulations. All this work is generally embedded in tight collaborations, in particular with structural biologists and medicinal chemists.