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Virtual screening: an endless staircase?

Nature Reviews Drug Discovery volume 9, pages 273–276 (2010)Cite this article

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Abstract

Computational chemistry — in particular, virtual screening — can provide valuable contributions in hit- and lead-compound discovery. Numerous software tools have been developed for this purpose. However, despite the applicability of virtual screening technology being well established, it seems that there are relatively few examples of drug discovery projects in which virtual screening has been the key contributor. Has virtual screening reached its peak? If not, what aspects are limiting its potential at present, and how can significant progress be made in the future?

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Acknowledgements

I am grateful to P. Schneider, J. A. Hiss, Y. Tanrikulu, H. Köppen, and K.-H. Baringhaus for stimulating discussions about myths and facts of virtual screening, and helpful comments on the manuscript.

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  1. Gisbert Schneider is at the Department of Chemistry and Applied Biosciences, Institute of Pharmaceutical Sciences, Swiss Federal Institute of Technology (ETH) Zurich, Wolfgang-Pauli-Strasse 10, CH-8093 Zurich, Switzerland. gisbert.schneider@pharma.ethz.ch,

    Gisbert Schneider

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Schneider, G. Virtual screening: an endless staircase?. Nat Rev Drug Discov 9, 273–276 (2010). https://doi.org/10.1038/nrd3139

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