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Virtual screening of chemical libraries

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  • Brian K. Shoichet

    (University of California)

Abstract

Virtual screening uses computer-based methods to discover new ligands on the basis of biological structures. Although widely heralded in the 1970s and 1980s, the technique has since struggled to meet its initial promise, and drug discovery remains dominated by empirical screening. Recent successes in predicting new ligands and their receptor-bound structures, and better rates of ligand discovery compared to empirical screening, have re-ignited interest in virtual screening, which is now widely used in drug discovery, albeit on a more limited scale than empirical screening.

Suggested Citation

  • Brian K. Shoichet, 2004. "Virtual screening of chemical libraries," Nature, Nature, vol. 432(7019), pages 862-865, December.
    • Handle: RePEc:nat:nature:v:432:y:2004:i:7019:d:10.1038_nature03197
    DOI: 10.1038/nature03197
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    Cited by:

    1. Max W Chang & Christian Ayeni & Sebastian Breuer & Bruce E Torbett, 2010. "Virtual Screening for HIV Protease Inhibitors: A Comparison of AutoDock 4 and Vina," PLOS ONE, Public Library of Science, vol. 5(8), pages 1-9, August.
    2. Christelle Reynès & Hélène Host & Anne-Claude Camproux & Guillaume Laconde & Florence Leroux & Anne Mazars & Benoit Deprez & Robin Fahraeus & Bruno O Villoutreix & Olivier Sperandio, 2010. "Designing Focused Chemical Libraries Enriched in Protein-Protein Interaction Inhibitors using Machine-Learning Methods," PLOS Computational Biology, Public Library of Science, vol. 6(3), pages 1-15, March.
    3. Jianyuan Deng & Zhibo Yang & Hehe Wang & Iwao Ojima & Dimitris Samaras & Fusheng Wang, 2023. "A systematic study of key elements underlying molecular property prediction," Nature Communications, Nature, vol. 14(1), pages 1-20, December.
    4. Sergio Ruiz-Carmona & Daniel Alvarez-Garcia & Nicolas Foloppe & A Beatriz Garmendia-Doval & Szilveszter Juhos & Peter Schmidtke & Xavier Barril & Roderick E Hubbard & S David Morley, 2014. "rDock: A Fast, Versatile and Open Source Program for Docking Ligands to Proteins and Nucleic Acids," PLOS Computational Biology, Public Library of Science, vol. 10(4), pages 1-7, April.

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