Cheminformatics

Overview

While Cheminformatics is formally a very old research field, building the foundations for Cheminformatics seen from the perspective of state-of-the-art theoretical Computer Science is not at all established research. Within Chemistry, many researchers speak of a revolution based on the deep understanding of Chemical Reaction Networks. However, conceptually new approaches for synthetic design and discovery of advantageous pathways are still to be developed. In our research approaches we promote modeling chemistry with algebraic graph rewriting approaches. In contrast to many other interdisciplinary fields within Cheminformatics, the atomic explicitness of such a modeling often allows for a direct application of results from theoretical Computer Science and graph theory.

Our Cheminformatics Research Areas

Many of our research results are implemented in MØD, a software package developed for graph-based cheminformatics. It includes a general graph transformation system for automatically generating reaction networks from graph grammar formulations of chemistries. However, in general our main research focus includes, but is not limited to

  • Chemical Graph Theory
  • Graph Rewriting
  • Algorithmic / Discrete Cheminformatics
  • Chemical Space Exploaration
  • Chemical Design and Metabolic Engineering
  • Computational Complexity Questions
  • Atom-Atom Mapping
  • Petri-Net approaches
  • Stereochemistry
  • Group Contribution Methods
  • Synthesis Planning
  • DNA-Templated Computing

Collaborators

Main collaborators in our Cheminformatics research include, but are not limited to