Computers lend a hand in smallpox drug screening

A consortium of companies and academic researchers has completed the first phase of a mammoth screening programme designed to discover a small-molecule drug candidate for smallpox.

The effort is remarkable in that it was achieved by harnessing computer power from volunteers in more than 190 countries. The programme was organised via a web site (www.grid.org​) set up by United Devices. This US company was behind the SETI (Search for Extra Terrestrial Intelligence) project, in which thousands of people donated computer processing time to trawl through the immense amounts of signal data collected by the Arecibo Radio Telescope in Puerto Rico, the world's largest radio telescope.

Using the smallpox project, rather than spending years to screen hundreds of thousands of molecules, it has been possible to screen hundreds of millions of molecules in just months.

United Devices, IBM and UK company Accelrys, along with several technology and research partners, delivered the results of the project to representatives from the US Department of Defense today in an event hosted by the British Embassy in Washington, DC.

The project screened thirty-five million potential drug molecules against eight models of the smallpox protein to determine if any of the drug-like molecules would bind to the smallpox protein, rendering it inactivated. Volunteers contributed over 39,000 years of computing time in less than six months.

"Preliminary results have dramatically narrowed the field of molecules that can be considered lead candidates for the next phase of research,"​ said Accelrys, which provided software for modelling the interactions between the drugs and the virus.

Professor Graham Richards, chairman of the chemistry department at Oxford University and the leader of the project, said: "This represents massive progress in thwarting the threat of smallpox but also a significant opportunity for all life science research."​

Smallpox was eliminated from the world in 1977 by a World Health Organization vaccination campaign. Despite this, stocks of the variola virus are known to exist and its use as a weapon of bioterrorism remains a frightening possibility.

"This resource has the potential to find leads against both bioterror and disease agents in a fraction of the time science is accustomed to,"​ commented Prof Richards.