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Feature - WISDOM vs. Malaria - Round Two

Feature: WISDOM vs. Malaria: (Round Two)

Left: Structure of a potential antimalarial drug. Right: A simulation of the drug binding to a protein from the malaria parasite.
(Image Credit Vinod KASAM, CNRS/IN2P3)

In the often poorly attended fight against neglected diseases, the World-wide In Silico Docking On Malaria initiative is proving to be a strong contender. WISDOM, which launched its second assault on malaria last month, harnesses the power of grid computing to look for drug candidates to treat the disease.

“Drug development is a very expensive process,” said Vincent Breton, WISDOM Coordinator from LPC Clermont-Ferrand, “but using grid technology and with the support of our partners in academia and industry, we are able to significantly cut costs for its initial step. By finding good drug candidates for neglected diseases in such a rapid and cost-effective way, we can help to move away from the sad economic situation that made them neglected in the first place.”

WISDOM's first bout against malaria in the summer of 2005 simulated the docking of 41 million potential drugs against target proteins on the malaria parasite, using the equivalent of 80 years of CPU time in six weeks. The parasite inhibits the breakdown of human haemoglobin, the protein that transports oxygen within the human body. The first WISDOM study identified three molecules that inhibit the haemoglobin breakdown, molecules which will now be further tested by laboratories. This strategy demonstrated how grid computing can be used to accelerate drug discovery research, by speeding up the virtual screening process and reducing the cost of developing new drugs.

After searching for drugs to combat avian flu earlier this year, the WISDOM initiative has returned to the search for potential malaria drugs. The current study, which will run until December 15, includes participation from additional research groups around the world. Work with these new groups has generated four target proteins for the current study, two of which were previously unknown. The search for potential drugs uses the FlexX commercial docking program, provided by free license from the German company BioSolveIT.

"BioSolveIT is happy to sponsor WISDOM,” said BioSolveIT CEO Christian Lemmen. “The initiative takes full advantage of the speed and accuracy of FlexX – demonstrating the impact of virtual screening in the search for drugs against neglected diseases.”

With the support of the Enabling Grids for E-sciencE and several related European grid projects, WISDOM is currently testing up to 150,000 docked compounds per hour on 3,000 computers around the world, and will begin to report on the results of the work in the new year.

For more information, and a list of WISDOM partners, visit the initiative's Web site. More information about BioSolveIT and FlexX is available at the company's Web site.

-Nathanael Verhaeghe, HealthGrid


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