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 crucial to studying the basics of underlying modes of action of identified disease targets. The molecular entities can be small synthetic molecules, but also larger molecular architectures like peptides, proteins, DNA, RNA or membranes.

This programme focuses on the discovery of 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.

New drug candidates

Computational rationalization and prediction of biological properties of new drug candidates are based on the molecular structure and dynamics of targets. This results 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 selected disease areas.