Research
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.
Research lines
Structure-based (binding site centric) approaches
- Binding site comparison
- Pharmacophore modeling
- Kinase-focused methods
- Kinase-fragment library
- more at OpenKinome
Machine learning based 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
OpenKinome
- KinoML
- MIAME
- More kinase related work at KiSSim and KinFragLib