1. Discovery of molecules with novel mechanisms of action
We apply or computational tools to the discovery of new bioactive molecules. We like to break new ground and aim to discover first in class molecules that can be used to validate new therapeutic targets. We have particular expertise in the discovery of allosteric molecules. Applied projects represent a continuous challenge for existing methods, revealing needs, and providing ideas and directions for development.
2. Development of more effective tools for structure-based drug design
We strive to develop solutions for emerging needs in the field. As an example, we have developed druggability prediction methods to explore and expand the “druggable genome”, introduced structural stability as a principle in ligand design, are busy creating new virtual screening protocols for efficient exploration of billion-sized chemical collections, and exploring how to account for cooperativity in PROTAC design. With these tools at hand and access to supercomputing resources, we can tackle new targets, new binding sites, and new mechanisms of action with confidence.