Bioinformatics is instrumental in all areas of molecular biology, from analysis of genome sequences towards predicting three-dimensional structure of drug-target complexes. We apply cutting-edge bioinformatics and computer science techniques for discovery of novel resistance mechanisms and predicting mode-of-action of bioactive compounds. This group is located at the Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)
One particular focus of our group is the development of machine learning tools for predicting functional consequences of genetic variants that can be associated with a particular disease or resistance phenotype. In doing so, we aim to predict not only the direction and the magnitude of the effect, i.e. whether a certain variant is likely to be pathogenic or cause resistance to a drug, but also the exact molecular mechanism, which is responsible for it. We do so by combining phylogenetic methods with approaches from structural bioinformatics: computational modelling three-dimensional structure of proteins, their interactions, and dynamics, united in a robust machine learning framework.
A particular emphasis of this line of work is discovery of novel resistance mechanisms. Another focus of the research group is investigation of protein-drug interactions and drug-binding pockets with data-mining graph theory-based approaches. We aim to describe protein functional motifs and drug-binding patterns in them, and eventually develop novel machine-learning tool for prediction of drug affinity based on structural descriptors of protein-drug interactions