Cheminformatics and Metabolism Team
The Cheminformatics and Metabolism Team conducts research and creates community resources for Cheminformatic and Metabolism research.
The team is headed by Christoph Steinbeck.
Steinbeck Research Group
The Steinbeck group's research in molecular informatics focuses on the
understanding of the small-molecule metabolism of living organisms. We
are interested in analysis of metabolomics experiments including methods
for computer-assisted structure elucidation of biological metabolites
and metabolic pathways.
As the basis for this research, we develop and
maintain chemistry-related databases of biological interest (ChEBI,
IntEnz,
Rhea, NMRShiftDB).
We develop machine-learning methods for the
prediction of mass (MS) and nuclear magnetic resonance (NMR) spectra for
use in rereplication and structure elucidation. Methods and algorithms
developed in the course of our research go into our open source library
for structural chemo- and bioinformatics, the Chemistry Development Kit
(see CDK Web for some demonstrations) or Bioclipse, an Eclipse-based rich client application which we
develop in collaboration with Jarl Wikberg's group in Uppsala, Sweden.
Last not least, we develop a cheminformatics workflow package based on
Taverna and the Chemistry Development Kit (CDK), named CDK/Taverna.
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