Frimurer Group – University of Copenhagen

Frimurer Group

Computational Receptology and Chemical Design

The main research goal of our group is to develop and apply advanced computational technologies:

  1. to exploit in particular the growing repertoire of high-resolution X-ray structures
  2. to understand the molecular basis for activation and in-activation of 7TM, G protein-coupled receptors
  3. to develop novel pharmacological tool compounds to characterize the role of metabolic GPCR targets in endocrinology and metabolism. 

The Computational Receptology and Chemical Design group has gained an increasingly strong position in the world-wide Rosetta community (link) for developing a new generation of 7TM receptor modelling. 

These state-of-the-art GPCR models are based on the multiple high resolution X-ray structures where ligand-receptor complexes are modelled in an unbiased fashion guided by experimental mutational data obtained from close collaborations with the other groups of the section. 

These technologies have proven successful, for example in community-wide, “blinded” predictions approaching experimental accuracy (“guessing” the binding site and pose for ligands just before the X-ray structures are released). 

The other frontline competence of our group is an industry-inspired, proprietary, structure-based ligand design technology, where high potency and efficacious pharmacological tool compounds can be cherry-picked in target-customized mini-libraries from commercial chemical vendors.