Virtual Screening Techniques and Current Computational Infrastructures

Curr Pharm Des. 2016;22(23):3576-84. doi: 10.2174/1381612822666160414142530.


The drug discovery process in general is a very resource intensive undertaking that has existed for a very long time. In the last two decades, performing molecular simulations that determine the level of interaction between a protein and ligand have been refined to the point where they are now an essential part of the drug discovery process. These simulations serve to reduce the time to discovery and improve the positive "hit" rates when screening for molecule with biological activity. As a result, the chemical search space is greatly reduced in silico, prior to any in vitro experiments that validate the results. Recently, there have been many advances in computer science technologies that have improved the virtual screening process. This paper will give a brief overview of the virtual screening process and then summarize the current state-of-the-art technologies applied to virtual screenings. Both biomedical researchers and computer scientists can use this review as a guide to the implementation requirements for computational resources of virtual screening.

Publication types

  • Review

MeSH terms

  • Computational Biology*
  • Drug Discovery / methods*
  • Humans
  • Ligands


  • Ligands