University of Tennessee researchers are using supercomputing in order to investigate targets for drug research. An article published by computational biologist Sally Ellingson in the journal Molecular Simulation by a UT research team focused on polypharmacology, which examines how drugs interact with multiple targets throughout the body. The article was titled “Polypharmacology and supercomputer-based docking: opportunities and challenges,” and discussed the ways supercomputing could affect drug discovery and development.
Ellingson’s team explored the impact of virtual high-throughput screening (docking) of drug candidates using high-performance computing in drug research and development. Through this process, she reasoned that the cost of drug production could be significantly reduced, and pharmaceutical companies could also repurpose older drugs in order to treat a multitude of different conditions.
Currently, drug companies only manufacture a particular drug for one given target in the body, because drug development is complex and expensive. Under the current system, it would be extremely difficult and even potentially wasteful to develop drugs for multiple targets. But growing computational power is increasing the drug discovery possibilities in the realm of polypharmacology. Analysis is no longer extremely lengthy, and the possibility exists in the near future that it might actually become the more efficient form of drug discovery.
Ellingson commented on the results of her team’s research and their published article. “Supercomputers provide us with a virtual laboratory that enables us to test the interactions between massive libraries of potential pharmaceuticals and proteins that would not be possible otherwise," Ellingson said. "In the future, we hope to be able to dock all possible drugs into the entire set of proteins with an individual's genetic variations in order to develop personalized treatment plans."
Ellingson’s research team is now using the Titan supercomputer in order to continue research efforts in the field of polypharmacology.