Chemoinformatics and Metabolism Team

The Chemoinformatics and Metabolism Teams conduct research and create community resources for Chemoinformatic and Metabolism research.

The Chemoinformatics and Metabolism Teams are part of the PANDA group and are headed by Christoph Steinbeck.

Chemical Entities of Biological Interest (ChEBI)

Chemical Entities of Biological Interest (ChEBI) is a freely available dictionary of molecular entities focused on ‘small’ chemical compounds. The term "molecular entity" refers to any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer, etc., identifiable as a separately distinguishable entity. The molecular entities in question are either products of nature or synthetic products used to intervene in the processes of living organisms.

The Integrated relational Enzyme database (IntEnz)

IntEnz (Integrated relational Enzyme database) is a freely available resource focused on enzyme nomenclature. IntEnz is created in collaboration with the Swiss Institute of Bioinformatics (SIB). This collaboration is responsible for the production of the ENZYME resource. IntEnz contains the recommendations of the Nomenclature Committee of the International Union of Biochemistry and Molecular Biology (NC-IUBMB) on the nomenclature and classification of enzyme-catalysed reactions.

Steinbeck Research Group

The Steinbeck group's research in molecular informatics focuses on the understanding of the small-molecule metabolism of living organism, 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, including the first open-access, open-submission, open source database for small organic molecules and their NMR data, NMRShiftDB.

Based on the data collected here, 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 (CDK) 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 chemoinformatics workflow package based on Taverna and the Chemistry Development Kit (CDK), named CDK/Taverna.

This group was previously based at Cologne University.