Computational Chemistry Unit

The Computational Chemistry Unit is 1) developing and applying cutting-edge computational chemistry to enable structure-based discovery of pharmacological tool compounds and potential drug leads to characterize the physiological role and evaluate the pharmacological potential of metabolic target proteins and 2) running state-of-the-art biochemical and cellular in vitro and ex vivo assays for target proteins.

Technology and competences

As part of their genetic, epigenetic or for example single cell studies, Center researchers identify new biological target molecules which potentially could be involved in the development or treatment of diabetes and obesity. In close collaboration with Center researchers the Computational Chemistry Unit supports the efforts to identify selective and potent compounds which are being used as useful pharmacological tools together with genetic models to prove the function of the metabolic target molecule and they serve as key components in establishing IPR.

Know-how, training and knowledge sharing

The unit, which integrates computational chemistry and high-end molecular pharmacology, was established by Associate Professor Thomas M. Frimurer and his group from who worked at NNF Center for Protein Research (CPR) to CBMR in 2017. Unique computational chemistry methods for target pocket-analysis and structure-based ligand discovery are being established and developed. This technology enables generation of highly target-focused mini-libraries of compounds cherry-picked either from large commercial, stock-available libraries or generated through target structure-guided combinatorial chemistry, which is an extremely powerful approach being used extensively and further developed at the Unit. Thus, relatively few compounds (max a couple of hundred) are being physically tested in high content biochemical or in vitro and ex vivo cellular functional assays, which is ideal for the academic setting. Proof-of-concept for this type of academic compound/drug discovery technology has been generated at the Unit for several metabolic targets, i.e. both metabolite GPCRs as well as non-GPCR targets such as enzymes and DNA-binding proteins. Such novel compounds have not only improved the basic metabolic research at the Center, but have also served as the basis for innovation projects and generation of biotech spin-out companies.

Head of Unit, Associate Professor Thomas M. Frimurer