PhD Student
Computational Drug Discovery

M.Sc. Chemistry

E-Mail: samuel.homberg@uni-muenster.de
ORCID: 0000-0003-0540-8702
Institute of Pharmaceutical and Medicinal Chemistry
Corrensstr. 48
48149 Münster

 

 

 

Research Topic

Development of a robust neural network-based architecture for the training of domain-specific neural fingerprints that can be used as structure and activity-sensitive molecular representations. This will be combined with explainable AI techniques for a better understanding of the process of molecular representation and the analysis of the important structural features that were learned by the neural network.

 

Publications

S. K. R. Homberg, M. L. Modlich, M. Becker, et al., “Interpreting graph neural networks with Myerson values for cheminformatics approaches,” Digital Discovery 5 (2026): 3378–3389, https://doi.org/10.1039/d5dd00577a.

Menke, J., Homberg, S. & Koch, O. Introduction to artificial intelligence and deep learning using interactive electronic programming notebooks. Arch. Pharm. 2023, e2200628. https://doi.org/10.1002/ardp.202200628