University of Münster, Institute of Pharmaceutical and Medicinal Chemistry, and German Center for Infection Research (DZIF)

Independent Group Leader “Computational Medicinal Chemistry”

Westfälische Wilhelms-Universität Münster Institute of Pharmaceutical and Medicinal Chemistry
Corrensstr. 48
48149 Münster

+49 (0)251 - 83-33443



Background and expertise of the representative

PD Dr. Oliver Koch is heading a research group at the Institute of Pharmaceutical and Medicinal Chemistry and is associated partner of the German Center for Infection Research (DZIF). Before moving to academia, he gained exhaustive experiences in industrial pharmaceutical drug research from hit identification up to lead optimization at MSD Animal Health Innovation GmbH, Schwabenheim, Germany.

His research interest lies in the development and application of computational methods in rational drug design with focus on structure-based design and ‘big data’ driven decisions in order to develop bioactive molecules and to understand selectivity, promiscuity and polypharmacology of protein-ligand interactions. This work is generally aimed at applying and improving the performance of computational methods in delivering novel and safe small molecule therapeutics. In an interdisciplinary way, the in-silico work is combined with biochemical evaluation and preparative organic synthesis for the identification and optimization of promising molecules and the evaluation of newly developed methods.

One focus of his research is the identification and development of new antibiotic compounds. He is currently the coordinator of a DZIF Flex-Fund project for the optimization of promising M. tuberculosis thioredoxin reductase inhibitors. The current lead compound shows a clear dose-dependent activity on Mtb growth in infected human macrophages, without affecting macrophage viability. The aim of this project is the rational development of a candidate molecule that shows its activity in a mouse model following oral administration.

His development research projects are focused on (new) data-oriented methods and artificial intelligence for the analysis of protein-ligand interactions and the underlying framework of protein binding sites. The aim is to use the available ‘big’ bioactivity data and protein structures for computational molecular design and optimization of new bioactive compounds. A special focus is on the identification of promiscuous fragments that can generally be used for fragment-based design approaches.

Organisation profile

The University of Münster is one of the largest universities in Germany with a rich and time-honoured tradition. It enjoys an outstanding reputation in the region and far beyond. Fifteen faculties with 120 degree programmes and 27 research centres comprise the institutional backbone of the University. Some 44,000 students and 5,700 academics appreciate the University's excellent research opportunities, high-quality teaching, promotion of junior researchers, and the advantages of living in the city of Münster. Our slogan sums it up best: "living.knowledge". The University of Münster promotes internationally renowned cutting-edge research in numerous scientific and academic fields, e.g. the interdisciplinary study of the relationship between religion and politics, evolutionary science, chemistry, physics and mathematics. Several research groups from the University and the University Hospital of Münster have just joined forces to strengthen antibiotics research and make it a focal point in Münster.

Contribution to the network

The identification and development of new drugs is nowadays hardly imaginable without the use of computational methods. These methods support the complete development workflow from initial target and hit identification up to the development of the final drug candidates. PD Dr. Oliver Koch has extensive experience in academic and industrial drug research in this context. Therefore, he can support the network and can contribute to any project with his expertise in computer-aided molecular design.