The DrugBank database is a comprehensive, freely accessible, online database containing information on

drug A drug is any chemical substance that causes a change in an organism's physiology or psychology when consumed. Drugs are typically distinguished from food and substances that provide nutritional support. Consumption of drugs can be via inha ...

s and drug targets created and maintained by the

University of Alberta The University of Alberta, also known as U of A or UAlberta, is a public research university located in Edmonton, Alberta, Canada. It was founded in 1908 by Alexander Cameron Rutherford,"A Gentleman of Strathcona – Alexander Cameron Ruth ...

and The Metabolomics Innovation Centre located in

Alberta Alberta ( ) is one of the thirteen provinces and territories of Canada. It is part of Western Canada and is one of the three prairie provinces. Alberta is bordered by British Columbia to the west, Saskatchewan to the east, the Northwest T ...

, Canada. As both a bioinformatics and a

cheminformatics Cheminformatics (also known as chemoinformatics) refers to use of physical chemistry theory with computer and information science techniques—so called "''in silico''" techniques—in application to a range of descriptive and prescriptive problem ...

resource, DrugBank combines detailed drug (i.e. chemical, pharmacological and pharmaceutical) data with comprehensive drug target (i.e. sequence, structure, and pathway) information. DrugBank has used content from

Wikipedia Wikipedia is a multilingual free online encyclopedia written and maintained by a community of volunteers, known as Wikipedians, through open collaboration and using a wiki-based editing system. Wikipedia is the largest and most-read ref ...

; Wikipedia also often links to Drugbank, posing potential circular reporting issues. The DrugBank Online website is available to the public as a free-to-access resource. However, use and re-distribution of content from DrugBank Online or the underlying DrugBank Data, in whole or part, and for any purpose requires a license. Academic users can apply for a free license for certain use cases while all other users require a paid license. The latest release of the database (version 5.0) contains 9591 drug entries including 2037 FDA-approved

small molecule Within the fields of molecular biology and pharmacology, a small molecule or micromolecule is a low molecular weight (≤ 1000 daltons) organic compound that may regulate a biological process, with a size on the order of 1 nm. Many drugs are ...

drugs, 241 FDA-approved biotech (

protein Proteins are large biomolecules and macromolecules that comprise one or more long chains of amino acid residues. Proteins perform a vast array of functions within organisms, including catalysing metabolic reactions, DNA replication, res ...

peptide Peptides (, ) are short chains of amino acids linked by peptide bonds. Long chains of amino acids are called proteins. Chains of fewer than twenty amino acids are called oligopeptides, and include dipeptides, tripeptides, and tetrapeptides. ...

) drugs, 96

nutraceuticals A nutraceutical or bioceutical is a pharmaceutical alternative which claims physiological benefits. In the US, "nutraceuticals" are largely unregulated, as they exist in the same category as dietary supplements and food additives by the FDA, und ...

and over 6000 experimental drugs. Additionally, 4270 non-redundant protein (i.e. drug target/

enzyme Enzymes () are proteins that act as biological catalysts by accelerating chemical reactions. The molecules upon which enzymes may act are called substrates, and the enzyme converts the substrates into different molecules known as products ...

/transporter/carrier) sequences are linked to these drug entries. Each DrugCard entry (Fig. 1) 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. Four additional databases, HMDB, T3DB, SMPDB and

FooDB FooDB (The Food Database) is a freely available, open-access database containing chemical (micronutrient and macronutrient) composition data on common, unprocessed foods. It also contains extensive data on flavour and aroma constituents, food add ...

are also part of a general suite of

metabolomic Metabolomics is the scientific study of chemical processes involving metabolites, the small molecule substrates, intermediates, and products of cell metabolism. Specifically, metabolomics is the "systematic study of the unique chemical fingerprin ...

cheminformatic Cheminformatics (also known as chemoinformatics) refers to use of physical chemistry theory with computer and information science techniques—so called "''in silico''" techniques—in application to a range of descriptive and prescriptive problem ...

databases. HMDB contains equivalent information on more than 40,000 human metabolites, T3DB contains information on 3100 common

toxins A toxin is a naturally occurring organic poison produced by metabolic activities of living cells or organisms. Toxins occur especially as a protein or conjugated protein. The term toxin was first used by organic chemist Ludwig Brieger (18 ...

and environmental

pollutants A pollutant or novel entity is a substance or energy introduced into the environment that has undesired effects, or adversely affects the usefulness of a resource. These can be both naturally forming (i.e. minerals or extracted compounds like o ...

, SMPDB contains pathway diagrams for nearly 700 human

metabolic pathways In biochemistry, a metabolic pathway is a linked series of chemical reactions occurring within a cell. The reactants, products, and intermediates of an enzymatic reaction are known as metabolites, which are modified by a sequence of chemical r ...

and disease pathways, while FooDB contains equivalent information on ~28,000 food components and

food additives Food additives are substances added to food to preserve flavor or enhance taste, appearance, or other sensory qualities. Some additives have been used for centuries as part of an effort to preserve food, for example vinegar ( pickling), salt ( ...

Version history

The first version of DrugBank was released in 2006. This early release contained relatively modest information about 841 FDA-approved small molecule drugs and 113 biotech drugs. It also included information on 2133 drug targets. The second version of DrugBank was released in 2009. This greatly expanded and improved version of the database included 1344 approved small molecule drugs and 123 biotech drugs as well as 3037 unique drug targets. Version 2.0 also included, for the first time, withdrawn drugs and

illicit drugs The prohibition of drugs through sumptuary legislation or religious law is a common means of attempting to prevent the recreational use of certain intoxicating substances. While some drugs are illegal to possess, many governments regulate the ...

, extensive food-drug and drug-drug interactions as well as ADMET (absorption, distribution, metabolism, excretion and toxicity) parameters. Version 3.0 was released in 2011. This version contained 1424 approved small molecule drugs and 132 biotech drugs as well as >4000 unique drug targets. Version 3.0 also included drug transporter data, drug pathway data, drug pricing, patent and manufacturing data as well as data on >5000 experimental drugs. Version 4.0 was released in 2014. This version included 1558 FDA-approved small molecule drugs, 155 biotech drugs and 4200 unique drug targets. Version 4.0 also incorporated extensive information on drug metabolites (structures and reactions), drug taxonomy, drug spectra, drug binding constants and drug synthesis information. Table 1 provides a more complete statistical summary of the history of DrugBank’s development.

Scope and access

All data in DrugBank is derived from public non-proprietary sources. Nearly every data item is fully traceable and explicitly referenced to the original source. DrugBank data is available through a public web interface. 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 (as a

SMILES The simplified molecular-input line-entry system (SMILES) is a specification in the form of a line notation for describing the structure of chemical species using short ASCII strings. SMILES strings can be imported by most molecule editors ...

string) 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 Blast or The Blast may refer to: *Explosion, a rapid increase in volume and release of energy in an extreme manner * Detonation, an exothermic front accelerating through a medium that eventually drives a shock front Film * ''Blast'' (1997 film) ...

(protein) sequence searches of the 18,000 sequences contained in DrugBank. Both single and multiple sequence (i.e. whole

proteome The proteome is the entire set of proteins that is, or can be, expressed by a genome, cell, tissue, or organism at a certain time. It is the set of expressed proteins in a given type of cell or organism, at a given time, under defined conditions. ...

) 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. Users may track the latest news about DrugBank through regular news feeds through its website as well as through Twitter and Facebook.

References

{{Reflist, 30em Chemical databases Metabolomic databases Human drug metabolites Biological databases

Version history

Scope and access

See also

References