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        ChEBI: An Open Bioinformatics and Cheminformatics Resource

        互联网

        839
        • Abstract
        • Table of Contents
        • Figures
        • Literature Cited

        Abstract

         

        Chemical Entities of Biological Interest (ChEBI) is a freely available dictionary of molecular entities focused on ?small? chemical compounds. This unit provides a detailed guide to browsing, searching, downloading, and programmatic access to the ChEBI database. Curr. Protoc. Bioinform. 26:14.9.1?14.9.20. © 2009 by John Wiley & Sons, Inc.

        Keywords: chemical compound; chemical nomenclature; InChI; InChIKey; IUPAC; molecular entity; ontology; substructure search; similarity search; Web Services

             
         
        GO TO THE FULL PROTOCOL:
        PDF or HTML at Wiley Online Library

        Table of Contents

        • Introduction
        • Basic Protocol 1: Navigation and Simple Search
        • Basic Protocol 2: Advanced Search
        • Basic Protocol 3: Accessing ChEBI Via Web Services
        • Basic Protocol 4: Downloading ChEBI
        • Commentary
        • Literature Cited
        • Figures
        • Tables
             
         
        GO TO THE FULL PROTOCOL:
        PDF or HTML at Wiley Online Library

        Materials

         
        GO TO THE FULL PROTOCOL:
        PDF or HTML at Wiley Online Library

        Figures

        •   Figure 14.9.1 The ChEBI home page.
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        •   Figure 14.9.2 The main page of a sample ChEBI entry.
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        •   Figure 14.9.3 The Automatic Xrefs page of a sample ChEBI entry.
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        •   Figure 14.9.4 The MarvinView applet.
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        •   Figure 14.9.5 The Advanced Search page.
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        •   Figure 14.9.6 An Advanced Search result page.
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        •   Figure 14.9.7 Java code illustrating the construction of the ChEBI Web Service client.
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        •   Figure 14.9.8 Java code illustrating the Web Service search capabilities.
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        •   Figure 14.9.9 Java code illustrating the full retrieval of a ChEBI entry.
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        •   Figure 14.9.10 Java code illustrating the navigation of the ChEBI ontology.
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        Videos

        Literature Cited

           Côté, R.G., Jones, P., Apweiler, R., and Hermjakob, H. 2006. The ontology lookup service, a lightweight cross‐platform tool for controlled vocabulary queries. BMC Bioinformatics 7:97.
           Degtyarenko, K., Ennis, M., and Garavelli, J. 2007. “Good annotation practice” for chemical data in biology. In Silico Biol. 7:S1, 06.
           Degtyarenko, K., de Matos, P., Ennis, M., Hastings, J., Zbinden, M., McNaught, A., Alcántara, R., Darsow, M., Guedj, M., and Ashburner, M. 2008. ChEBI: A database and ontology for chemical entities of biological interest. Nucl. Acids Res. 36:D344‐D350.
           Heller, S.R. and McNaught, A.D. 2009. The IUPAC International Chemical Identifier (InChI). Chem. Int. 31:7‐9.
           Kochev, N., Monev, V., and Bangov, I. 2003. Searching chemical structures. In Chemoinformatics (J. Gasteiger and T. Engel, eds.) pp. 291‐318. Wiley‐VCH, Weinheim, Germany.
           Steinbeck, C., Hoppe, C., Kuhn, S., Floris, M., Guha, R., and Willighagen, E.L. 2006. Recent developments of the Chemistry Development Kit (CDK): An open‐source java library for chemo‐ and bioinformatics. Curr. Pharm. Des. 12:2111‐2120.
        Key References
           Degtyarenko et al., 2008. See above.
           Explains main principles of ChEBI. This paper should be used to cite ChEBI.
           Kochev et al., 2003. See above.
           An excellent introduction to the principles of substructure and structure similarity search.
        Internet Resources
           http://www.ebi.ac.uk/chebi/
           The ChEBI home page.
           http://www.ebi.ac.uk/chebi/faqForward.do
           ChEBI Frequently Asked Questions.
           http://www.ebi.ac.uk/chebi/userManualForward.do
           ChEBI User Manual.
           http://www.ebi.ac.uk/chebi/tutorialForward.do
           ChEBI Tutorials.
           http://www.ebi.ac.uk/chebi/annotationManualForward.do
           ChEBI Annotation Manual. This manual is designed to enable an annotator (curator) to follow the sequence of steps involved in checking and amending entries in ChEBI.
           http://www.ebi.ac.uk/chebi/downloadsForward.do
           ChEBI Downloads. Contains the latest ChEBI release in several formats.
           http://sourceforge.net/projects/chebi/
           ChEBI project at SourceForge.
           http://cdk.sourceforge.net
           The Chemistry Development Kit project at SourceForge.
           http://www.chemaxon.com/marvin/
           ChemAxon Marvin documentation page.
        GO TO THE FULL PROTOCOL:
        PDF or HTML at Wiley Online Library
         
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