At the Volkamer Lab, we develop novel methods at the interface between structural bioinformatics and cheminformatics, mostly applied in the context of computer-aided drug design. Here, the individual projects are grouped into the following research lines. For more information click on the individual topics.
- Binding site comparison
- Pharmacophore modeling
- Kinase-focused methods
- ML-based toxic endpoint prediction
- Deep learning based virtual screening
- Data augmentation and deep learning for physico-chemical property prediction
- Historical Virtual Control Groups