29 No. 3
brief overviews of helpful chemistry resources on the
DrugBank—An Internet Source for Drug Information
by John Proudfoot
The rapid evolution of the worldwide web has provided general access, unimagined even a decade ago, to information of many kinds. As a medicinal chemist involved in drug discovery, I have seen access to the basic information of drug discovery—drug structures, drug effects, and drug targets—evolve from print-only format (comprehensive but difficult to update) to proprietary computer databases (easily searchable but expensive and with no public availability) to the current situation where a surprising amount of sophisticated information is freely available via the internet. This article is intended to draw attention to one particularly useful source of information, Drugbank1 <http://redpoll.pharmacy.ualberta.ca/drugbank/>, which was designed and created by Dr. Wishar and his colleagues at the University of Alberta. This free resource pulls together a surprisingly comprehensive amount of information on drugs and drug targets and contains data on over 1 000 marketed and over 3 000 additional experimental drug substances.
Drugbank homepage (above) displays links to multiple search
options, Browse, PharmaBrowse,
Extractor, and a Download
feature. Information can be accessed in a number of ways ranging
from simple text queries to more sophisticated structure queries
using a ChemSketch applet or SMILES string input via ChemQuery.
DrugCards (accessible via the
Browse function) provide drug-related
information, including indication, pharmacology, and mechanism
of action. Active hyperlinks to the FDA label and other information
may also be available. The DrugCard
also gives information on the drug target, including function,
and protein sequence information, along with hyperlinks to
the 3D PDB structure and polymorph information where available.
The PharmaBrowse function allows
users to view drugs grouped by indication and the Data
Extractor allows users to search over various combinations
of database fields. The Download
feature allows users to save structure files, DrugCards, protein
sequence, and DNA sequence data.
I became aware of the Drugbank database while working on project
which was initiated in 2005 within Division VII with the objective
of providing a compendium of drug and drug target information
for the top 100 drugs. As work on the project proceeded, it
was clear that our envisioned product was already outstripped
by information sources such as Drugbank that were available
on the world wide web, and the project was recently terminated.
I would like to take this opportunity to acknowledge the hard
work of the project contributors, Janos Fischer, Stefan Jaroch,
Susan Dana Jones, Michael Liebman, and Erika Alapi, Attila
Szemzo, Mark Samuels, and Tom Perun.
Dr. John Proudfoot <[email protected]> is distinguished scientist with Boehringer Ingelheim Pharmaceuticals Inc., in Ridgefield, Connecticut, USA. He is a member of the Subcommittee on Medicinal Chemistry and Drug Development of the IUPAC Chemistry and Human Health Division.
1. Wishart, D. S.; Knox, C.; Guo, A. C.; Shrivastava, S.; Hassanali, M.; Stothard, P.; Chang, Z.; Woolsey, J. DrugBank: a comprehensive resource for in silico drug discovery and exploration. Nucleic Acids Research. 2006, 34, D668-72.S
last modified 15 June 2007.
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