© Dziemba

Prof. Dr. Oliver Koch

Heisenberg-Professor of Computational Drug Discovery
Institute of Pharmaceutical and Medicinal Chemistry
and German Center of Infection Research
Corrensstr. 48, 48149 Münster

Tel.: +49 (0)251 - 83-33443
Fax: +49 (0)251 - 83-32144

E-Mail: Oliver.Koch@uni-muenster.de



Keywords: medicinal chemistry, computational molecular design, cheminformatics, structure-based design, fragment-based design, artifical intelligence, data-driven decision making, design-synthesize-test cycle 

Interdisciplinary Research Areas
Interdisciplinary Research Areas
© O. Koch

The importance of computational methods in pharmaceutical drug research was recently highlighted in a special issue on computer-aided drug design (CADD) strategies in pharma (A CADD-alog of strategies in pharma). 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.

My 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 optimisation of promising molecules and the evaluation of newly developed methods (see figure). My development research projects are focused on (new) data-oriented methods and the application of artificial intelligence for the improvement of virtual screening approaches, and the analysis of protein-ligand interactions and the underlying framework of protein binding sites. The increase in the number of protein structures and the tremendous amounts of bioactivity data still need new tools and approaches or a better understanding of existing tools for efficient data mining and knowledge discovery. The aim is to use this knowledge, the available ‘big’ bioactivity data and protein structures for computational molecular design and identification of new bioactive compounds. A special focus is on the identification of promiscuous fragments that can generally be used for fragment-based design approaches.

On the following pages you can find more information about the group members and our research and scientific output. 

Latest News

03/2023: Joana @ Molecular Modelling Workshop in Erlangen: Poster and Talk Award

Joana, a member of the RTG Chemibion (www.chembion.de),  received  two awards at the Molecular Modelling Workshop (https://mmws2023.mgms-ds.de/):

3rd Winner of the Talk Award for her talk about her master project with the title "Metadynamics Simulations of FPR2: Using an Enhanced Sampling Method to Elucidate The Mode of Action of a Diverse Set of Ligands"

Winner of the Poster Award for her phd project with the title "KCa3.1 channel: Computational analysis of three known toxin inhibitors towards new extracellular inhibitors"


03/2023 Plenary Lecture @ Molecular Modelling Workshop

Prof. Koch gives an invited talk at the Molecular Modelling Workshop in Erlangen (https://mmws2023.mgms-ds.de/) with the title:  "Neural Fingerprints: Structure- and activity-sensitive molecular representations based on neural networks for virtual screening approaches"

03/2023 Lecture in the context of the further education of the 'Apothekerkammer Westfalen Lippe'

Prof. Koch gives a talk "An introduction into artificial intelligence" on 22.03.2023 in the context of the further education of the 'Apothekerkammer Westfalen Lippe (AKWL)'. AKWL members are invited to join this lecture.  

10/2022: Teaching - An introduction into Artificial Intelligence (WS2022/2023, Teaching Language: German)

This course gives an introduction in into artifitical intelligence for pharmacists (and master chemistry and drug science). It combines a theoretical lecture (1 hour per semester) with practical excercise as jupyter notebooks (1 hour per semester). The development of this course was funded by the "Apothekerstiftung Westfalen Lippe)

The course will take place every friday, Seminarroom 1, Pharmacampus.
The theoretical lecture will take place from 10.00 c.t. to 11.00.
The practical excercise will take place from 11.00 ct. to 12.00. Please bring a laptop.

The link to the Learnweb course:  EEIDKI-2022_2