The research of the Molecular Drug Design group, led by Univ.-Prof. Gerhard Wolber, focuses on the discovery, design, development, and synthesis of novel bioactive compounds, as well as the biophysical and biochemical characterization of their interactions with macromolecular targets. A central methodological component of our work is computer-assisted molecular drug design, employing both structure-based and ligand-based approaches combined with modern machine-learning methods. Our research projects focus on data-driven methodologies and the application of artificial intelligence to develop rational and experimentally feasible synthesis strategies, as well as to investigate the mechanistic basis of protein–ligand interactions.
Interdisciplinary collaboration is a key element of our research. Drug discovery requires close cooperation with other disciplines in pharmaceutical sciences as well as with biology, structural biology, and medicine. This interdisciplinarity represents one of the major strengths of pharmaceutical research and provides the foundation for translational research.
We focus on rational drug design in the following areas:
- Tailored ligands with functional selectivity for G protein-coupled receptors
- Toll-like receptors: modulation of the innate immune response for inflammation regulation and cancer therapy
- Viral protease inhibitors by fragment-based de novo design
- Cytochrome P450 enzymes: Metabolism & Applications in Cancer Therapy
- Development and application of new computer-aided methods in drug design