I  U  P  A  C

News & Notices

Organizations & People

Standing Committees







Links of Interest

Search the Site

Home Page



News & Notices

IUPAC InChI/InChIKey project joins
Microsoft BioIT Alliance

press release 21 Sep 2007

IUPAC joins with Microsoft and Life Science Industry Leaders to expedite Processes for Drug Discovery and Development

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 maintaining personal health. 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, and the Alliance has now been extended to include a major Scientific Union, the International Union of Pure and Applied Chemistry (IUPAC).

The importance of IUPAC's contribution to the enterprise lies primarily in the responsibility of this organization 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 mean achievement; however conventional names are not best suited to the age of information technology, and IUPAC, in collaboration with the US 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 (see www.iupac.org/inchi). This contains full structural information and can be converted back into the original structure.

On September 5th 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 (see www.iupac.org/inchi/release102.html). Although this version of the identifier does not itself contain information about chemical structure, it will

  • 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 (DOI) 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. The InChI/InChIKey provides the missing link between the chemical world and the Life Sciences world. 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 key companies in the pharmaceutical, biotech, hardware and software industries. Additional information about the BioIT Alliance can be found on the BioIT Alliance Web site at http://www.bioitalliance.org.

The International Union of Pure and Applied Chemistry (IUPAC) exists to advance the worldwide aspects of the chemical sciences and to contribute to the application of chemistry in the service of mankind. As a scientific, international, non-governmental and objective body, IUPAC can address many global issues involving the chemical sciences. For more information see the IUPAC web site at http://www.iupac.org.


21 September 2007

<announcement published in Chem. Int. Jan-Feb 2008>


> back to inchi

Page last modified 15 January 2008.
Copyright © 2007-2008 International Union of Pure and Applied Chemistry.
Questions or comments about IUPAC, please contact, the Secretariat.
Questions regarding the website, please contact web manager.