Using DrugBank for In Silico Drug Exploration and Discovery

David S. Wishart1, Anthony Wu1

1 Departments of Computing Science and Biological Sciences, University of Alberta, Edmonton, Alberta
Publication Name:  Current Protocols in Bioinformatics
Unit Number:  Unit 14.4
DOI:  10.1002/cpbi.1
Online Posting Date:  June, 2016
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DrugBank is a fully curated drug and drug target database that contains 8174 drug entries including 1944 FDA approved small‐molecule drugs, 198 FDA‐approved biotech (protein/peptide) drugs, 93 nutraceuticals, and over 6000 experimental drugs. Additionally, 4300 non‐redundant protein (i.e., drug target/enzyme/transporter/carrier) sequences are linked to these drug entries. DrugBank is primarily focused on providing both the query/search tools and biophysical data needed to facilitate drug discovery and drug development. This unit provides readers with a detailed description of how to effectively use the DrugBank database and how to navigate through the DrugBank Web site. It also provides specific examples of how to find chemical homologs of potential drug leads and how to identify potential drug targets from newly sequenced tumor samples. The intent of this unit is to give readers an introduction to the field of Web‐based drug discovery and to show how cheminformatics can be seamlessly integrated into the field of bioinformatics. © 2016 by John Wiley & Sons, Inc.

Keywords: database; bioinformatics; drug; chemical; drug target

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Table of Contents

  • Unit Introduction
  • Basic Protocol 1: Navigating Through the DrugBank Web Site
  • Basic Protocol 2: Chemical Structure Similarity Searching
  • Basic Protocol 3: In Silico Drug Target Identification
  • Commentary
  • Figures
  • Tables
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