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Computational tools for structure-based design

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Computer Simulation of Biomolecular Systems

Part of the book series: Computer Simulations of Biomolecular Systems ((CSBS,volume 3))

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Abstract

The drug discovery and design process is an awkward mixture of chance and skill; hence, any technique that improves the odds or simplifies the procedure is rapidly exploited and developed by the medicinal chemistry community. A range of computational techniques including molecular modelling have been widely applied, resulting in structure-based drug design. This design process is reliant on structural information on either the receptor of the biological target or from a series of ligands known to bind at the receptor. It has been highly successful and leads to the generation of highly potent inhibitors for a range of biological targets including HIV-1 protease [1–11], thymidylate synthase [12–19], carbonic anhydrase [6,20,21], matrix metalloproteinase [22–24], FKBP12 [25–28], thrombin [29–36] and influenza-virus sialidase [37,38].

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Authors and Affiliations

  1. Institute for Computer Applications in Molecular Sciences, School of Chemistry, University of Leeds, Leeds, LS2 9JT, UK

    Stuart M. Green & A. Peter Johnson

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  1. Stuart M. Green
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Editors and Affiliations

  1. Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH Zentrum, CH-8092, Zürich, Switzerland

    Wilfred F. van Gunsteren

  2. Amdyn Systems Inc., 28 Tower Street, 02143, Somerville, Massachusetts, USA

    Paul K. Weiner

  3. Zeneca Pharmaceuticals, Alderley Park, Macclesfied, SK10 4TG, Cheshire, UK

    Anthony J. Wilkinson

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Green, S.M., Johnson, A.P. (1997). Computational tools for structure-based design. In: van Gunsteren, W.F., Weiner, P.K., Wilkinson, A.J. (eds) Computer Simulation of Biomolecular Systems. Computer Simulations of Biomolecular Systems, vol 3. Springer, Dordrecht. https://doi.org/10.1007/978-94-017-1120-3_16

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  • DOI: https://doi.org/10.1007/978-94-017-1120-3_16

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