PD Dr. Oliver Koch
Independent Group Leader
Computational Medicinal Chemistry and Molecular Design
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
Keywords: medicinal chemistry, computational molecular design, cheminformatics, structure-based design, fragment-based design, artifical intelligence, data-driven decision making, design-synthesize-test cycle
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 work is generally aimed at developing new bioactive molecules and improving the performance of computational methods in delivering novel and safe small molecule therapeutics. One of the ways in which this is achieved is by gaining a better understanding of protein-ligand interactions. This includes the development of new computational methods, and the extension and application of already existing approaches. The computational work is combined with biochemical evaluation, X-ray crystallography and preparative organic synthesis of small molecular compounds for having the whole design-synthesize-test workflow in one group. The research projects can be summarized as structure-based design and data-driven decision making combined with artificial intelligence towards the development of new bioactive molecules.
On the following pages you can find more information about the group members and our research and scientific output.
03/2021 Janosch @ Frontiers in Medicinal Chemistry: Poster presentation
Janosch Menke is presenting a Poster entitled "Kinase-specific Neural Fingerprints: How to teach a fingerprint
the key structural features of kinase inhibitors to enhance virtual screening" at the Frontiers in Medicinal Chemistry 2021. FiMC
02/2021 A new publication online: Neural network based fingerprints for virtual screening
Train a fingerprint the important structural features of a target class for enhancing the virtual screening performance. Great work by Janosch now available online. We also provide a kinase specific neural fingerprint for similarity search @ https://github.com/kochgroup/kinase_nnfp. Interesting fact, a graph convolutional network performs worse than an ECFP4 based.
11/2020 Member of the International Research Alliance for Antibiotic Discovery and Development (IRAAD-Network)
PD Dr. Oliver Koch has just joined the IRAAD (Member of the International Research Alliance for Antibiotic Discovery and Development) Network. The network aims to promote and accelerate translational science in the early stages of novel antibiotic discovery and lead candidate development. Oliver Koch will contribute based on his experience on computational drug design towards new antibiotic compounds.