Forum for Science, Industry and Business

Sponsored by:     3M 
Search our Site:

 

WISDOM’S New Fight Against Malaria

01.02.2007
The WIDSOM initiative went into top gear with its latest drug discovery challenge, which finished 31 January with an average of 80,000 compounds analysed each hour on the EGEE Grid infrastructure. In total, the challenge processed over 140 million possible docking arrangements between drug compounds and target proteins of the malaria parasite.

This virtual screening challenge of the international WISDOM (World-wide In Silico Docking On Malaria) initiative between 1 October and 31 January targeted compounds that are of interest for drug discovery against neglected diseases. WISDOM uses in silico docking techniques, where researchers use computing systems to compute the probability that potential drugs will dock with a target protein.

This lets researchers rule out the vast majority of potential drugs, so that they can concentrate on the most promising compounds in laboratory tests. This speeds up the screening process and reduces the cost of new drug development to treat diseases such as malaria.

“The impact of WISDOM goes much beyond malaria,” declared Doman Kim, Director of the Bioindustry and Technology Institute at Jeonnam National University in Korea. “The method developed can be extended to all diseases and this opens exciting industrial perspectives. Until now, the search for new drugs in the academic sector was done at a relatively small scale, whereas the WISDOM approach allows a systematic inquiry of all the potentially interesting molecules.”

... more about:
»Computing »Malaria »WISDOM »compounds »docking

This challenge was the consequence of the first, very successful large scale in silico docking, which ran on the EGEE Grid in summer 2005, when WISDOM docked over 41 million compounds in just six weeks, the equivalent of 80 years work for a single PC. The WISDOM team identified some 5000 interesting compounds, from which they found three interesting families of molecules that could be effective against the malaria parasite. Laboratories at the University of Modena, CNRS in France and CNR-ITB in Italy are now carrying out more advanced studies of the molecules using molecular dynamics. Following those studies, the enzymology laboratory of the Jeonnam National University in Korea will test them in vitro.

A second computing challenge targeting Avian Flu in April and May 2006 has significantly raised the interest of the biomedical research community. Laboratories in France, Italy, Venezuela and South Africa proposed targets for the second challenge against neglected diseases.

The WISDOM endeavour would be impossible without the support from BioSolveIT, a German firm who provided more than 6000 free floating licenses for their commercial docking program FlexX. "The WISDOM programme is very interesting and BioSolveIT is happy to sponsor this work,” says Dr Christian Lemmen, CEO of BioSolveIT. “The initiative takes full advantage of the speed and accuracy of FlexX – demonstrating the potential of the virtual screening technique in the search for drugs against neglected diseases.” Due to the initial success of the data challenge, the company even decided to extend the FlexX license for several weeks which allowed studying a new target.

In addition to the computing power that the EGEE Grid provided, AuverGrid, EELA, EUChinaGRID, EUMedGRID and South East Asia Grid all provided additional resources. The Embrace and BioinfoGRID projects are contributing to the development of a virtual, in silico screening pipeline that will allow researchers to select, for any given target protein, the most active molecules out of the millions of compounds commercially available.

Over the 10 weeks of the challenge, the project used the equivalent of 420 years of computing power of a single PC. Up to 5000 computers were used simultaneously in 27 countries, generating a total of 2000GB of useful data.

Hannelore Hammerle | alfa
Further information:
http://www.eu-egee.org/press_releases

Further reports about: Computing Malaria WISDOM compounds docking

More articles from Life Sciences:

nachricht Colorectal cancer risk factors decrypted
13.07.2018 | Max-Planck-Institut für Stoffwechselforschung

nachricht Algae Have Land Genes
13.07.2018 | Julius-Maximilians-Universität Würzburg

All articles from Life Sciences >>>

The most recent press releases about innovation >>>

Die letzten 5 Focus-News des innovations-reports im Überblick:

Im Focus: First evidence on the source of extragalactic particles

For the first time ever, scientists have determined the cosmic origin of highest-energy neutrinos. A research group led by IceCube scientist Elisa Resconi, spokesperson of the Collaborative Research Center SFB1258 at the Technical University of Munich (TUM), provides an important piece of evidence that the particles detected by the IceCube neutrino telescope at the South Pole originate from a galaxy four billion light-years away from Earth.

To rule out other origins with certainty, the team led by neutrino physicist Elisa Resconi from the Technical University of Munich and multi-wavelength...

Im Focus: Magnetic vortices: Two independent magnetic skyrmion phases discovered in a single material

For the first time a team of researchers have discovered two different phases of magnetic skyrmions in a single material. Physicists of the Technical Universities of Munich and Dresden and the University of Cologne can now better study and understand the properties of these magnetic structures, which are important for both basic research and applications.

Whirlpools are an everyday experience in a bath tub: When the water is drained a circular vortex is formed. Typically, such whirls are rather stable. Similar...

Im Focus: Breaking the bond: To take part or not?

Physicists working with Roland Wester at the University of Innsbruck have investigated if and how chemical reactions can be influenced by targeted vibrational excitation of the reactants. They were able to demonstrate that excitation with a laser beam does not affect the efficiency of a chemical exchange reaction and that the excited molecular group acts only as a spectator in the reaction.

A frequently used reaction in organic chemistry is nucleophilic substitution. It plays, for example, an important role in in the synthesis of new chemical...

Im Focus: New 2D Spectroscopy Methods

Optical spectroscopy allows investigating the energy structure and dynamic properties of complex quantum systems. Researchers from the University of Würzburg present two new approaches of coherent two-dimensional spectroscopy.

"Put an excitation into the system and observe how it evolves." According to physicist Professor Tobias Brixner, this is the credo of optical spectroscopy....

Im Focus: Chemical reactions in the light of ultrashort X-ray pulses from free-electron lasers

Ultra-short, high-intensity X-ray flashes open the door to the foundations of chemical reactions. Free-electron lasers generate these kinds of pulses, but there is a catch: the pulses vary in duration and energy. An international research team has now presented a solution: Using a ring of 16 detectors and a circularly polarized laser beam, they can determine both factors with attosecond accuracy.

Free-electron lasers (FELs) generate extremely short and intense X-ray flashes. Researchers can use these flashes to resolve structures with diameters on the...

All Focus news of the innovation-report >>>

Anzeige

Anzeige

VideoLinks
Industry & Economy
Event News

Leading experts in Diabetes, Metabolism and Biomedical Engineering discuss Precision Medicine

13.07.2018 | Event News

Conference on Laser Polishing – LaP: Fine Tuning for Surfaces

12.07.2018 | Event News

11th European Wood-based Panel Symposium 2018: Meeting point for the wood-based materials industry

03.07.2018 | Event News

 
Latest News

Leading experts in Diabetes, Metabolism and Biomedical Engineering discuss Precision Medicine

13.07.2018 | Event News

Research finds new molecular structures in boron-based nanoclusters

13.07.2018 | Materials Sciences

Algae Have Land Genes

13.07.2018 | Life Sciences

VideoLinks
Science & Research
Overview of more VideoLinks >>>