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Leveraging Structural Information for the Discovery of New Drugs: Computational Methods

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Structure-Based Drug Discovery

Part of the book series: Methods in Molecular Biology ((MIMB,volume 841))

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Abstract

Escalating problems with drug resistance continue to compromise the effectiveness of commercial antibiotics, necessitating the search for novel classes of antimicrobial agents. To circumvent problems with resistance, a multitarget single-pharmacophore approach has been employed to discover inhibitors that possess balanced activity against multiple target enzymes. In this chapter, we examine the application of computational techniques, in particular, structure-based drug design approaches, to design new dual-targeting antibacterial agents against bacterial topoisomerases.

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Acknowledgments

This work was performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under contract DE-AC52-07NA27344. Release number LLNL-JRNL-476952.

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Authors and Affiliations

  1. Lawrence Livermore National Laboratory, Physical and Life Sciences Directorate, Livermore, CA, USA

    Toan B. Nguyen, Sergio E. Wong & Felice C. Lightstone

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  1. Toan B. Nguyen
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  2. Sergio E. Wong
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  3. Felice C. Lightstone
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Correspondence to Felice C. Lightstone .

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  1. Trius Therapeutics, Nancy Ridge Dr. 6310, San Diego, 92121, California, USA

    Leslie W. Tari

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Nguyen, T.B., Wong, S.E., Lightstone, F.C. (2012). Leveraging Structural Information for the Discovery of New Drugs: Computational Methods. In: Tari, L. (eds) Structure-Based Drug Discovery. Methods in Molecular Biology, vol 841. Humana Press. https://doi.org/10.1007/978-1-61779-520-6_9

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  • DOI: https://doi.org/10.1007/978-1-61779-520-6_9

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  • Print ISBN: 978-1-61779-519-0

  • Online ISBN: 978-1-61779-520-6

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