Drug design, computational structural biology, bromodomains, epitranscriptomics
We develop and apply methods for computer-aided drug design. We are currently interested in epigenetics targets (bromodomains) and RNA-binding proteins (m6A readers).
We use a set of computational in-house tools to find novel lead compounds andfor lead optimization. The most important of these tools is a program for protein structure-based virtual screening based on docking. A second area of current emphasis is a virtual coupling tool (AutoCouple) to exploit feasible synthesis pathways. This tool is designed to foster the collaboration with Prof. Cristina Nevado’s group at the University of Zurich who are experts in organic synthesis. Together, we try to optimize the pharmaceutically relevant properties of candidate molecules. Using the strategies outlined above, we have developed a number of highly active compounds targeting proteins important for the growth of malignant tumors. These include tyrosine kinases, bromodomains, and RNA-binding proteins as the most important protein classes.Publications