Our research focuses on combining artificial intelligence (AI) and molecular dynamics (MD) to study medically significant monomeric and multimeric targets. We chose this topic because traditional drug design methods often fail to account for the dynamic structural changes of targets, which are crucial for their function. We will use long-timescale MD simulations and AI-accelerated virtual screening (VS) to identify transient pockets and relevant conformations. The research will be conducted at the University of Eastern Finland (UEF) in collaboration with the University Hospital of Tübingen. The objective of the research is to develop more efficient drug design processes that consider the dynamic nature of targets. This can lead to better drug candidates and save resources in experimental work. Additionally, the research promotes the use of open-source software and the democratization of research.

2026

2028