The first international summerschool AI4MedChem took place at the PharmaCampus Münster from 19th to the 22nd of September. The 30 participants from France, Great Britain, Israel, Italy, Luxembourg, Spain and Germany learned about methods in artificial intelligence for medicinal chemistry and drug discovery.
05/2023 Joana @ FoChIn Symposium: Poster Award
At the FoChIn Symposium 2023, Joana received a prize for her poster about her phd project with the title: "KCa3.1 channel: Computational analysis of three known toxin inhibitors towards new extracellular inhibitors".
Joana conducts her thesis as a member of the RTG Chemibion. Congratulations!
04/2023 A new publication online: Introduction to artificial intelligence and deep learning using interactive electronic programming notebooks
The article "Introduction to artificial intelligence and deep learning using interactive electronic programming notebooks" was just published in Archiv der Pharmazie and can be read here. The accompanying interactive notebooks are available here.
03/2023: Joana @ Molecular Modelling Workshop in Erlangen: Poster and Talk Award
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
10/2022: Teaching - Drug Design and Development (WS2022/2023, Teaching Language: German)
This course gives an introduction into modern drug design and development methods.
The link to the Learnweb course: VDDUE-2022_2
08/2022: Philipp Otten joins the group as a PhD student
After successfulling finishing his master thesis in our group, Philipp Otten will stay as a PhD student. He will focus on computational molecular design and synthesis of new thioredoxin reductase inhibitors.
11/2021: Invited Talk at 'Discovery Chemistry US' conference
Dr. Koch gives a talk at the 'Discovery Chemistry US' confrence with the title "Neural Fingerprints: Generating Novel Domain-Specific Molecular Fingerprints Using Neural Networks"
08/2021 A new publication online: Natural Product Scores and Fingerprints Extracted from Artificial Neural Networks
Menke, J., Massa, J., Koch, O.* Natural Product Scores and Fingerprints Extracted from Artificial Neural Networks. Comput. Struct. Biotechnol. J., 2021; online available. https://doi.org/10.1016/j.csbj.2021.07.032
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.
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
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