Display Settings:

Format

Send to:

Choose Destination
We are sorry, but NCBI web applications do not support your browser and may not function properly. More information
    Bioinformatics. 2011 Mar 1;27(5):741-2. doi: 10.1093/bioinformatics/btq715. Epub 2011 Jan 6.

    A Java API for working with PubChem datasets.

    Source

    Translational Research Institute and Molecular Therapeutics, The Scripps Research Institute, Scripps Florida, Jupiter, FL 33458, USA. southern@scripps.edu

    Abstract

    PubChem is a public repository of chemical structures and associated biological activities. The PubChem BioAssay database contains assay descriptions, conditions and readouts and biological screening results that have been submitted by the biomedical research community. The PubChem web site and Power User Gateway (PUG) web service allow users to interact with the data and raw files are available via FTP. These resources are helpful to many but there can also be great benefit by using a software API to manipulate the data. Here, we describe a Java API with entity objects mapped to the PubChem Schema and with wrapper functions for calling the NCBI eUtilities and PubChem PUG web services. PubChem BioAssays and associated chemical compounds can then be queried and manipulated in a local relational database. Features include chemical structure searching and generation and display of curve fits from stored dose-response experiments, something that is not yet available within PubChem itself. The aim is to provide researchers with a fast, consistent, queryable local resource from which to manipulate PubChem BioAssays in a database agnostic manner. It is not intended as an end user tool but to provide a platform for further automation and tools development. AVAILABILITY: http://code.google.com/p/pubchemdb.

    PMID:
    21216779
    [PubMed - indexed for MEDLINE]
    PMCID:
    PMC3105478
    Free PMC Article

    Images from this publication.See all images (1)Free text

    Fig. 1.

      Supplemental Content

      Icon for HighWire Icon for PubMed Central

      Save items

      Recent activity

      Your browsing activity is empty.

      Activity recording is turned off.

      Turn recording back on

      See more...
      Write to the Help Desk