Cheminformatics and Metabolism Team - Services
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.
NMRShiftDB is an NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction (13C, 1H and other nuclei) as well as for searching spectra, structures and other properties. Last not least, it features peer-reviewed submission of datasets by its users. The NMRShiftDB software is open source, the data is published under an open content license.
Rhea is a reaction database, where all reaction participants (reactants
and products) are linked to the ChEBI database which provides
detailed information about structure, formula and charge. Rhea provides
built-in validations that ensure both elemental and charge balance of
the reactions. We have populated the database with the reactions found
in the EC list (and in the IntEnz
and ENZYME databases), extending it with
additional known reactions of biological interest. While the main focus
of Rhea is enzyme-catalysed reactions, other biochemical reactions
(including those that are often termed "spontaneous") also are included.
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.
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