Supercomputing Opens Doors for Drug Discovery

A quicker, cheaper technique for scanning molecular databases could put scientists on the fast track to developing new drug treatments. It’s being developed at the Department of Energy’s Oak Ridge National Lab.

A team of researchers have adapted widely-used existing software to allow supercomputers to sift through immense molecular databases – and pinpoint chemical compounds as potential candidates for new drugs.

Team leaders call it the missing link between supercomputers and the huge data available in molecular databases like the Human Genome Project.

The translation is critical for the first stages of drug development, in which researchers look for appropriate chemicals that interact with a target in the body, typically a protein. With thousands of known proteins and millions of chemicals as potential drugs, the number of possible combination’s is astronomical. But with supercomputers, millions of molecules can be processed in a single day.