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Nucleic Acids Res. 2011 Jan;39(Database issue):D1049-54. doi: 10.1093/nar/gkq969. Epub 2010 Oct 21.

FragmentStore--a comprehensive database of fragments linking metabolites, toxic molecules and drugs.

Author information

1
Charité-University Medicine Berlin, Institute of Physiology, Structural Bioinformatics Group, Lindenberger Weg 80, 13125 Berlin, Germany.

Abstract

Consideration of biomolecules in terms of their molecular building blocks provides valuable new information regarding their synthesis, degradation and similarity. Here, we present the FragmentStore, a resource for the comparison of fragments found in metabolites, drugs or toxic compounds. Starting from 13,000 metabolites, 16,000 drugs and 2200 toxic compounds we generated 35,000 different building blocks (fragments), which are not only relevant to their biosynthesis and degradation but also provide important information regarding side-effects and toxicity. The FragmentStore provides a variety of search options such as 2D structure, molecular weight, rotatable bonds, etc. Various analysis tools have been implemented including the calculation of amino acid preferences of fragments' binding sites, classification of fragments based on the enzyme classification class of the enzyme(s) they bind to and small molecule library generation via a fragment-assembler tool. Using the FragmentStore, it is now possible to identify the common fragments of different classes of molecules and generate hypotheses about the effects of such intersections. For instance, the co-occurrence of fragments in different drugs may indicate similar targets and possible off-target interactions whereas the co-occurrence of fragments in a drug and a toxic compound/metabolite could be indicative of side-effects. The database is publicly available at: http://bioinformatics.charite.de/fragment_store.

PMID:
20965964
PMCID:
PMC3013803
DOI:
10.1093/nar/gkq969
[Indexed for MEDLINE]
Free PMC Article

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