IBM, United Devices and Accelrys will team with leading researchers and
the Department of Defense on a Grid computing project aimed at finding a
cure for smallpox.
There currently is no specific treatment for smallpox post infection.
The only prevention is vaccination, but routine inoculation was
discontinued following the World Health Organization effort to eradicate
smallpox. The Smallpox Research Grid Project will provide researchers at
Oxford and Essex Universities in the UK and smallpox experts at the
Robarts Research Institute, Sloan-Kettering Cancer Center and The
University of Western Ontario with the computing power needed to
identify new anti-viral drugs in the hope of removing the threat of
smallpox as a potential weapon of mass destruction.
Results from the Smallpox Research Grid Project will be delivered to the
United States Department of Defense’s Office of the Secretary of
The project will be powered by a massive computing Grid that will enable
millions of computer owners worldwide to contribute idle computing
resources to the task of developing a wide collection of potential
The project is based on commercially available technologies and services
from IBM, United Devices, Accerlys and Evotec OAI that are used by many
pharmaceutical and biotechnology companies to improve and accelerate
drug discovery and development. Grid computing allows researchers to
pool computing resources such as processing, network bandwidth and
storage capacity for large research projects.
The project will employ computational chemistry to analyze chemical
interactions between a library of 35 million potential drug molecules
and several protein targets on the smallpox virus in the search for an
effective anti-viral drug to treat smallpox post-infection. Past
projects, such as one for anthrax, have been able to complete the
billions of in silico simulations in as little as a month.
“IBM and the other project leaders encourage computer owners worldwide
to consider joining in and donating their spare processing power for
this worthwhile project to develop a new generation of drugs to combat
smallpox,” said Tom Hawk, IBM’s general manager for Grid computing.
“Grid computing is poised to launch a revolution in businesses, with
life sciences being one of the key areas that will benefit through
faster and more efficient drug modeling and development.”
Part of Project to Fight Bio-terrorism
Individuals can participate in the Smallpox Research Grid Project by
downloading a screensaver at www.grid.org. The screensaver will
unobtrusively donate the computer’s idle processing power and link it to
a worldwide Grid that will act as a virtual supercomputer capable of
analyzing billions of molecules in a fraction of the time it would take
in a laboratory. Once a molecule is processed, the program will send
results back to United Devices’ data center, powered by an IBM
infrastructure, and will request new data to analyze. The new data will
then be analyzed by the individual machine and the results returned the
next time the computer user connects to the Internet.
The smallpox project falls under the PatriotGrid category of research
projects at www.grid.org. PatriotGrid is the world’s first public
research Grid dedicated specifically to counter bio-terrorism, the
project organizers said. Participants who sign up at www.grid.org will
be able to take an active role in all research projects that fall into
“We’ve had great success using our massive Global MetaProcessor Grid to
target anthrax and cancer research,” said United Devices CEO Ed Hubbard.
“Helping to identify inhibitors for these targets that could lead to a
cure for smallpox in this time frame is only possible using leading
applications, an existing infrastructure and a proven Grid solution.
We’re extremely proud to take part in this effort.”
United Devices’ Global MetaProcessor platform will aggregate the idle
power of participating servers, PCs and workstations into its existing
worldwide Grid capable of running a wide range of scientific and
high-performance computing applications.
The Smallpox Research Grid Project is powered by an IBM infrastructure,
which includes IBM eServer p690 systems and IBM’s Shark Enterprise
Storage Server running DB2 database software using AIX and Linux. United
Devices’ Global MetaProcessor Platform uses DB2 exclusively as its host
database system. DB2 will handle 15 million SQL queries a day as it
manages all aspects of data provided by the approximately two million
computers analyzing billions of virtual drug screens. The technology in
the Smallpox Research Grid Project is one of the ten commercial Grid
offerings IBM announced last week. It is an Analytics Acceleration Grid,
an offering for the Life Sciences industry. IBM employees will also have
an opportunity to participate in the Smallpox Research Project.
Accelrys is providing the high-throughput docking and scoring software
used to screen compounds for the Smallpox Research Grid Project in
silico. Accelrys’ LigandFit uses a three-dimensional model to analyze
molecular data. Using LigandFit, scientists and researchers can predict
and prioritize the suitability of potential lead drug candidates for
subsequent experimentation and drug development.
“Through our donation of technology and scientific expertise, we hope to
contribute to the elimination of smallpox as a potential weapon of mass
destruction,” said Scott Kahn, chief science officer of Accelrys.
Evotec OAI has provided its drug modeling expertise to identify and
define active sites.
The University of Oxford, assisted by researchers at Essex University
and the Robarts Research Institute, has prepared the targets for use
with Accelrys’ LigandFit and has contributed its large molecular library
to the project. The project at the university and research level is led
by Grant McFadden, scientist at Robarts Research Institute and graduate
chair of the department of microbiology and immunology at The University
of Western Ontario; Stewart Shuman, Memorial Sloan Kettering Cancer
Research; Graham Richards, chairman of the chemistry department at the
University of Oxford, and Chris Reynolds, Department of Biological
Sciences at Essex at Essex University.
United States Army Medical Research Institute of Infectious Diseases
will manage the project for the Department of Defense and will be one of
the institutions to further process the most promising drug-like
molecular candidates with the goal of developing them to help combat the
use of smallpox as a bioterrorist threat or military weapon.