The Steinmann Group is led by Associate Professor Casper Steinmann in Computational Drug Discovery and Formulation at the Department of Physics, Chemistry and Pharmacy (FKF), University of Southern Denmark. We are also affiliated with the Center for Pharmaceutical Data Science Education (CPDSE), a joint initiative between SDU and the University of Copenhagen.

Our research sits at the intersection of quantum chemistry, molecular simulation, and data-driven science. We develop and apply computational methods to understand molecular binding, predict chemical synthesizability, and accelerate drug discovery.

Research themes

Synthesizability prediction A central challenge in modern drug discovery is that AI can propose vast numbers of candidate molecules, but many cannot actually be made in the lab. We develop hybrid models that combine retrosynthetic AI tools with quantum-chemical descriptors of reaction difficulty to predict, early in the discovery process, whether a proposed compound is realistically synthesizable. This physics-in-the-loop approach aims to ground data-driven predictions in chemical reality.

Cyclodextrin and inclusion complex chemistry We study host–guest systems, particularly cyclodextrins, combining simulation and theory to understand binding behavior in these chemically rich systems. This work connects molecular-level understanding to formulation science and drug delivery.

Machine learning for molecular design We integrate cheminformatics, machine learning, and physical modeling to identify new molecular candidates with targeted properties. Our goal is to build predictive, interpretable, and efficient pipelines for computational drug discovery.

Background

Casper Steinmann holds a PhD from the University of Copenhagen. Prior to joining SDU in February 2026, he was Associate Professor of Computational Chemistry at Aalborg University for seven years, where he attracted external funding, received a teacher of the year award, and published work bridging experiment and simulation.

Contact

Email: steinmann@sdu.dk Department: FKF, University of Southern Denmark GitHub: steinmanngroup X: @caspersteinmann SDU Research Profile: findresearcher.sdu.dk