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Identifying Putative Drug Targets and Potential Drug Leads: Starting Points for Virtual Screening and Docking

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Molecular Modeling of Proteins

Part of the book series: Methods in Molecular Biology ((MIMB,volume 1215))

Abstract

The availability of 3D models of both drug leads (small molecule ligands) and drug targets (proteins) is essential to molecular docking and computational drug discovery. This chapter describes a simple approach that can be used to identify both drug leads and drug targets using two popular Web-accessible databases: (1) DrugBank and (2) The Human Metabolome Database. First, it is illustrated how putative drug targets and drug leads for exogenous diseases (i.e., infectious diseases) can be readily identified and their 3D structures selected using only the genomic sequences from pathogenic bacteria or viruses as input. The second part illustrates how putative drug targets and drug leads for endogenous diseases (i.e., noninfectious diseases or chronic conditions) can be identified using similar databases and similar sequence input. This chapter is intended to illustrate how bioinformatics and cheminformatics can work synergistically to help provide the necessary inputs for computer-aided drug design.

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Author information

Authors and Affiliations

  1. Department of Computing Science, University of Alberta, Edmonton, AB, Canada, T6G 2E8

    David S. Wishart Ph.D.

  2. Department of Biological Sciences, University of Alberta, 11455 Saskatchewan Drive NW, Edmonton, AB, Canada, T6G 2E8

    David S. Wishart Ph.D.

  3. The National Institute of Nanotechnology (NINT), National Research Council, Edmonton, AB, Canada, T6G 2E8

    David S. Wishart Ph.D.

Authors
  1. David S. Wishart Ph.D.
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Correspondence to David S. Wishart Ph.D. .

Editor information

Editors and Affiliations

  1. University of Hertfordshire, Hatfield, Hertfordshire, United Kingdom

    Andreas Kukol

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Wishart, D.S. (2015). Identifying Putative Drug Targets and Potential Drug Leads: Starting Points for Virtual Screening and Docking. In: Kukol, A. (eds) Molecular Modeling of Proteins. Methods in Molecular Biology, vol 1215. Humana Press, New York, NY. https://doi.org/10.1007/978-1-4939-1465-4_19

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  • DOI: https://doi.org/10.1007/978-1-4939-1465-4_19

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  • Publisher Name: Humana Press, New York, NY

  • Print ISBN: 978-1-4939-1464-7

  • Online ISBN: 978-1-4939-1465-4

  • eBook Packages: Springer Protocols

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