News & Notices
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.
back to inchi