Design and characterization of molecules and medicines

Molecules and molecular entities are at the core of this AIMMS-programme. The structure and properties of new molecules and molecular entities are pivotal to the study of the basics of the underlying modes of action of identified disease targets. The molecular entities can be small synthetic molecules, but also larger molecular architectures like peptides and proteins, nucleosides (DNA/RNA) or membranes.

This programme will focus on the discovery of such new molecular entities using innovative design strategies, high-throughput analysis and advanced biocatalysis and synthesis strategies. Virtual screening and diversity-oriented synthetic strategies will facilitate the search in chemical space for appropriate scaffolds and the construction of valuable focused libraries. Computational rationalisation and prediction of biological properties of new drug candidates, notably also based on the molecular structure and dynamics of targets, can result in more focused drug discovery and development efforts. This programme also includes research in the mechanistic approach in drug disposition, drug effects and drug toxicity to assess the efficacy and safety balance of novel molecular entities as potential drugs and therapeutics in the selected disease areas.