Polypharmacology and supercomputer-based docking: Opportunities and challenges

Sally R. Ellingson, Jeremy C. Smith, Jerome Baudry

Research output: Contribution to journalArticlepeer-review

19 Scopus citations


Polypharmacology, the ability of drugs to interact with multiple targets, is a fundamental concept of interest to the pharmaceutical industry in its efforts to solve the current issues of the rise in the cost of drug development and decline in productivity. Polypharmacology has the potential to greatly benefit drug repurposing, bringing existing pharmaceuticals on the market to treat different ailments quicker and more affordably than developing new drugs, and may also facilitate the development of new, potent pharmaceuticals with reduced negative off-target effects and adverse side effects. Present day computational power, when combined with applications such as supercomputer-based virtual high-throughput screening (docking) will enable these advances on a massive chemogenomic level, potentially transforming the pharmaceutical industry. However, while the potential of supercomputing-based drug discovery is unequivocal, the technical and fundamental challenges are considerable.

Original languageEnglish
Pages (from-to)848-854
Number of pages7
JournalMolecular Simulation
Issue number10-11
StatePublished - 2014

Bibliographical note

Funding Information:
This work was partially funded by D.O.E – Oak Ridge National Laboratory grants number 13-1277 and 13-1278 to S.R.E and J.B. Contract grant sponsor: National Institute for Computational Science, (NICS); contract grant number: TG-MCA08X032; Contract grant sponsor: NIH; contract grant number: 1KL2RR031974.


  • docking
  • drug discovery
  • polypharmacology

ASJC Scopus subject areas

  • Chemistry (all)
  • Information Systems
  • Modeling and Simulation
  • Chemical Engineering (all)
  • Materials Science (all)
  • Condensed Matter Physics


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