Called Enabling Grids for E-sciencE, the computing grid connects ordinary PCs to form a super-sized supercomputer that is being used during this challenge to analyse the potential of more than 500,000 drug-like molecules over the next few weeks.
This effort comes as new data released last week by Peking University in Beijing, China, shows that the H5N1 bird flu virus can pass through the placenta of pregnant women to the unborn fetus, and can infect organs other than the lungs in adults. A rapid response to any pandemic outbreak of the virus would be essential to its control.
Dr Ying-Ta Wu, biologist at the Genomics Research Center of the Academia Sinica, says computing grids like EGEE are the fastest and cheapest way to discover new drug leads.
“We are using EGEE to find new molecules that can inhibit the activities of the influenza virus,” Dr Ying-Ta Wu explains “During previous challenges using the EGEE grid we discovered about 200 molecules with the potential to become drugs against bird flu.”
The EGEE computing grid powers drug discovery software that allows researchers to compute the probability that a drug-like molecule will dock with active sites on the virus and thus inhibit its action. Using the results of such in silico screening, researchers can predict which compounds are most effective at blocking the virus. This accelerates the discovery of novel potent inhibitors by minimising the non-productive trial-and-error approach in a laboratory.
“Asian flu remains a threat to world health and we are well aware that any pandemic could quickly spread throughout Europe" said Viviane Reding, European Commissioner for Information Society and Media. "I am pleased that the European project EGEE has found such an important application for computer grid technology as speeding-up drug discovery against neglected and emerging diseases. Collaboration between Europe and Asia is essential if we are to address world wide threats to public health”.
At the EGEE’07 conference in Budapest, Ulf Dahlsten, Director of “Emerging Technologies and Infrastructures” in the Information Society and Media Directorate-General of the European Commission, used the example of EGEE’s success with bird flu to illustrate the potential contributions of e-Infrastructures to science. "Computer Grids have achieved a productivity increase of more than 6000% in the identification of potential new drugs" he said. "300,000 molecules have already been screened using the EGEE grid. Of these, 123 potential inhibitors were identified, of which seven have now been shown to act as inhibitors in in-vitro laboratory tests. This is a six percent success rate compared to typical values of around 0.1 percent using classical drug discovery methods."
First machine learning method capable of accurate extrapolation
13.07.2018 | Institute of Science and Technology Austria
A step closer to single-atom data storage
13.07.2018 | Ecole Polytechnique Fédérale de Lausanne
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...
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...
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...
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....
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...
13.07.2018 | Event News
12.07.2018 | Event News
03.07.2018 | Event News
13.07.2018 | Event News
13.07.2018 | Materials Sciences
13.07.2018 | Life Sciences