SC online has an article on an interesting application of the grid concept applied in its most natural setting: completing a bunch of work units that don’t need to communicate with one another.
The work units in this instance are drug docking problems. From the WISDOM proposal:
Docking is the first step towards in silico drug design. Basically, docking is about computing the binding energy of a protein target to a library of potential drugs using a scoring algorithm. The target is typically a protein (the “target”) which plays a pivotal role in a pathological process, e.g. the biological cycles of a given pathogen (parasite, virus, bacteria,…). The goal is to identify which molecules could dock on the protein active sites in order to inhibit its action and therefore interfere with the molecular processes essential for the pathogen.
According to reporting at SC Online:
Thanks to the association of several international calculation grids, including the European grid Egee , it was possible to analyze close to 80,000 potential medicines for the treatment of malaria per hour over the course of 10 weeks. Wisdom opened up new therapeutic possibilities for the treatment of this illness and also for the fight against other tropical diseases.
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