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Virtual Screening for HIV Protease Inhibitors: A Comparison of AutoDock 4 and Vina

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  • Max W Chang
  • Christian Ayeni
  • Sebastian Breuer
  • Bruce E Torbett

Abstract

Background: The AutoDock family of software has been widely used in protein-ligand docking research. This study compares AutoDock 4 and AutoDock Vina in the context of virtual screening by using these programs to select compounds active against HIV protease. Methodology/Principal Findings: Both programs were used to rank the members of two chemical libraries, each containing experimentally verified binders to HIV protease. In the case of the NCI Diversity Set II, both AutoDock 4 and Vina were able to select active compounds significantly better than random (AUC = 0.69 and 0.68, respectively; p

Suggested Citation

  • 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.
    • Handle: RePEc:plo:pone00:0011955
    DOI: 10.1371/journal.pone.0011955
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    References listed on IDEAS

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    1. Brian K. Shoichet, 2004. "Virtual screening of chemical libraries," Nature, Nature, vol. 432(7019), pages 862-865, December.
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    Cited by:

    1. Rodrigo Quiroga & Marcos A Villarreal, 2016. "Vinardo: A Scoring Function Based on Autodock Vina Improves Scoring, Docking, and Virtual Screening," PLOS ONE, Public Library of Science, vol. 11(5), pages 1-18, May.

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