03/2021 New Preprint on ChemRxiv available: Natural Product Scores and Fingerprints
Menke, J., Massa, J., Koch, O.* Natural Product Scores and Fingerprints Extracted from Artificial Neural Networks. ChemRxiv. 2021.
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.
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.
02/2021 Talk in the context of the IVV Collogium
There will be a talk on February 4th by Oliver Koch in the context of the IVV Colloqium with the title "Structure-based and data-oriented methods for the computational molecular design of bioactive compounds". See learnweb for the announcement - https://sso.uni-muenster.de/LearnWeb/learnweb2/course/view.php?id=46882
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.
11/2020 Conference: Janosch @ German Conference on Cheminformatics 2020: Flash Talk
Janosch Menke contributes a Flash Talk entitled "Using Domain-specific Fingerprints Generated Through Neural Networks to Enhance Ligand-based Virtual Screening" at the German Conference on Cheminformatics 2020. www.gdch.de/gcc2020
10/2020 Teaching: An introduction to artificial intelligence for chemists and pharmacists
This course will give an introduction to neural networks and their applications in pharmaceutical drug discovery and chemistry. This includes both the theoretical aspects and the practical application. In addition, current aspects of data science will also be considered in order to gain first insights into the workflows involved in using artificial intelligence for scientific problems. Learnweb KICP_2020
08/2020 Preprint on ChemRxiv available: Neural Network Fingerprints
Menke, J., Koch, O.* Using Domain-specific Fingerprints Generated Through Neural Networks to Enhance Ligand-based Virtual Screening. ChemRxiv. 2020. https://doi.org/10.26434/chemrxiv.12894800
03/2020 - PD Dr. O. Koch receives the Innovation Award in Medical/Pharmaceutical Chemistry
The Innovation Award honours the outstanding, original and forward-looking research work of PD Dr. Oliver Koch in Medical/Pharmaceutical Chemistry. The prize is awarded jointly by the Division of Pharmaceutical/Medical Chemistry of the German Pharmaceutical Society (DPhG) and the Division of Medical Chemistry of the German Chemical Society (GDCh). Link to the GDCh announcement