What has virtual screening ever done for drug discovery?

Abstract

Background: Although virtual screening is now widely applied as a hit-finding methodology within drug discovery programmes, there are relatively few reports of its contributing to compounds on the market or in the clinic. Objective: To assess the impact of virtual screening on drug discovery. Method: Such cases as can be found in the public domain at the current time are reviewed. Additionally, some of the current challenges in structure- and ligand-based virtual screening are discussed. Conclusion: It is concluded that virtual screening has contributed to the discovery of several compounds that have either reached the market or entered clinical trials. In terms of praxis, there is ‘no free lunch’ in virtual screening and as many methods as possible should be applied to maximise the likelihood of success.

Keywords::

• computer-aided drug design
• virtual screening

Acknowledgements

The author thanks J van Drie, Y Martin and D Ryan for providing information and for thought-provoking discussions; H Hunt and B Waszkowycz for advice in writing this article; and the anonymous referees for comments on the manuscript.