Computational Drug Discovery
Institute of Pharmaceutical and Medicinal Chemistry
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.
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