Supercomputing research opens doors for drug discoveryA quicker and cheaper technique to scan molecular databases were developed at the Department of Energy, Oak Ridge National Laboratory, the scientists put on the fast track for development of new drug treatments. A team of Jerome Baudry of the University of Tennessee – ORNL Center for Molecular Biophysics led adapted a widely used existing software to allow supercomputers such as ORNL’s Jaguar to sift through immense molecular databases and pinpoint chemical compounds as potential drug candidates.
The study was published in the Journal of Computational Chemistry as ‘Task – parallel MPI implementation AutoDock4 for docking of very large databases of compounds using High Performance Super – Computers.’ ‘Our research is the missing link between supercomputers and the huge data in molecular databases such as the Human Genome Project,’Baudry said. ‘We have an avalanche of data available to us, and now we have to put this data into knowledge. ‘. Continue reading “Oak Ridge National Laboratory.”