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Vol. 30 No. 1
January-February 2008

IUPAC Wire | News and information on IUPAC, its fellows, and members organizations
See also www.iupac.org/news

IUPAC InChI/InChIKey Project Joins Microsoft BioIT Alliance

The continued development of new and powerful medications for treatment of disease relies more and more heavily on collaborative projects, involving organizations possessing a wide range of complementary skills. The discovery techniques developed over many years by the pharmaceutical industry can now be married with a new generation of genome-based technologies, enabling many quite different approaches to health care. Information technology is an integral part of this enterprise. The vast collections of biomedical data now emerging require ultra-sophisticated methods of data-handling, and such methods are currently being developed and improved by teams of software engineers in a variety of IT organizations. The establishment of the BioIT Alliance in April 2006 by Microsoft and leading organizations in the life science industries was very much a reflection of this scenario. The Alliance has now been extended to include IUPAC.

The importance of IUPAC’s contribution to the enterprise lies primarily in its responsibility for establishing standards for transmitting chemical information. IUPAC has long been well known for its internationally agreed recommendations for deriving names for chemical substances. With the number of known substances running into many tens of millions, including both those reported in the scientific literature and those synthesized in-house, this is no small achievement; however, conventional names are not best suited to the age of information technology, and IUPAC, in collaboration with the U.S. National Institute of Standards and Technology, has developed the machine-readable International Chemical Identifier (InChI), an open-source identifier algorithmically generated from a two-dimensional graphical structure <www.iupac.org/inchi>. This contains full structural information and can be converted back into the original structure.

On 5 September 2007, IUPAC launched the beta-version of software to generate a new fixed-length (25-character) identifier, derived algorithmically from InChI and known as InChIKey <www.iupac.org/inchi/release102.html>. Although this version of the identifier does not itself contain information about chemical structure, it will do the following:

  • facilitate web searching
  • allow development of a web-based InChI lookup service
  • permit an InChI representation to be stored in fixed length fields
  • make chemical structure database indexing
    easier
  • allow verification of InChI character strings after network transmission

Stephen Heller (IUPAC Division of Chemical Nomenclature and Structure Representation) says: “The InChI/InChIKey is the first publicly available unique chemical identifier. Until IUPAC developed the InChI/InChIKey, it had not been possible to link and exchange information and data between the vast chemical world and the life sciences world that the Microsoft BioIT Alliance supports. The InChI/InChIKey is like a Digital Object Identifier for chemicals. The InChI/InChIKey is an agent of change and an agent of the future for linking the chemical, biochemical, and biomedical information and data on the web. The InChI/InChIKey provides the Microsoft BioIT Alliance with a unique, easy, accurate, universal, and free way to link the information they collect and use internally and provide externally to their customers. . . . I am very pleased that I am part of the team that has been able to put this one small, but vital link in place to support and enhance drug discovery and improve the health of all persons around the world.”

According to Rudy Potenzone, Microsoft’s director of the BioIT Alliance and industry strategist for life sciences, “Microsoft is pleased to have IUPAC, the international chemistry standards organization, join the Microsoft BioIT Alliance. The IUPAC InChI/InChIKey is a critical link in making the goal of improving biomedical data interchange come to fruition in the near future. As more companies and organizations use the IUPAC InChI/InChIKey to connect information, the international scientific community will benefit. We hope their participation in the Alliance can help expand its usage.”

About the BioIT Alliance
Formed in 2006, the BioIT Alliance is a cross-industry group working to integrate science and technology in order to accelerate the pace of drug discovery and realize the potential of personalized medicine. Founding members include Accelrys Software, Inc.; Affymetrix, Inc.; Agilent Technologies, Inc.; Amylin Pharmaceuticals, Inc.; Applied Biosystems; The BioTeam, Inc.; Digipede Technologies LLC; Discovery Biosciences Corporation; Geospiza, Inc.; Hewlett-Packard Development Company, L.P.; Illumina, Inc.; InterKnowlogy; Microsoft Corporation; Sun Microsystems, Inc.; The Scripps Research Institute; VizX Labs, LLC; and other companies in the pharmaceutical, biotech, hardware, and software industries. Additional information can be found on the BioIT Alliance website at <www.bioitalliance.org>.

www.iupac.org/news/archives/2007/BioIT-alliance.html


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