Bioinformatics Bioinformatics Databases Computer Aided Drug Designing

DrugBank

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The DrugBank is a unique Bioinformatics and cheminformatics online comprehensive database free to access resource that combines drugs with details along their drug targets information.

DrugBank Online is widely used by;

  • the drug industry
  • medicinal chemists
  • pharmacists
  • physicians
  • students
  • the general public

Because of its broad scope, comprehensive referencing, and detailed data descriptions, DrugBank is enabling major advancements across the data-driven medicine industry.

The latest release of DrugBank Online has 13,790 drug entries including 2,651 approved small molecule drugs, 1,417 approved biologics (proteins, peptides, vaccines, and allergenics), 131 nutraceuticals and over 6,450 experimental (discovery-phase) drugs. Additionally, 5,237 non-redundant protein (i.e. drug target/enzyme/transporter/carrier) sequences are linked to these drug entries. Each entry contains more than 200 data fields with half of the information being devoted to drug/chemical data and the other half devoted to drug target or protein data.

Users may query DrugBank in a number of ways:

  • Simple text queries of the entire textual component of the database are supported. Clicking on the Browse button generates a tabular synopsis of DrugBank’s content. This view allows users to casually scroll through the database or re-sort its contents.
  • Clicking on a given DrugCard button brings up the full data content for the corresponding drug. A complete explanation of all the DrugCard fields and sources is given there.
  • The PharmaBrowse button allows users to browse through drugs as grouped by their indication. This is particularly useful for pharmacists and physicians, but also for pharmaceutical researchers looking for potential drug leads.
  • The ChemQuery button allows users to draw (using ChemAxon applets) or write a chemical compound and to search DrugBank for chemicals similar or identical to the query compound.
  • The TextQuery button supports a more sophisticated text search (partial word matches, case sensitive, misspellings, etc.) of the text portion of DrugBank.
  • The SeqSearch button allows users to conduct BLAST (protein) sequence searches of the 18,000 sequences contained in DrugBank. Both single and multiple sequence BLAST queries are supported.
  • The Data Extractor button opens an easy-to-use relational query search tool that allows users to select or search over various combinations of subfields. The Data Extractor is the most sophisticated search tool for DrugBank.

To improve the manual annotation efficiency and coverage of DrugBank, the programming staff has developed several automated text and web-mining tools that are BioSpider and PolySearch. BioSpider is a web spider that automatically gathers biological, chemical and pharmacological data from approximately 30 trusted, content-rich web sites using only a compound name, SMILES string or Chemical Abstract Service (CAS) number as input. It then combines this data with a variety of in-house molecular structure and property prediction computational tools to produce data tables that correspond to many of the data fields in DrugBank.

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