 | |
| Content | |
|---|---|
| Description | Drug database |
| Data types captured | Chemical structures, small molecule drugs, biotech drugs, drug targets, drug transporters, drug target sequences, drug target SNPs, drug metabolites, drug descriptions, disease associations, dosage data, food and drug interactions, adverse drug reactions, pharmacology, mechanisms of action, drug metabolism, chemical synthesis, patent and pricing data, chemical properties, nomenclature, synonyms, chemical taxonomy, drug NMR spectra, drug GC-MS spectra, drug LC-MS spectra |
| Contact | |
| Research center | University of Alberta and The Metabolomics Innovation Centre, Alberta, Canada |
| Laboratory | David S. Wishart |
| Primary citation | DrugBank: a comprehensive resource for in silico drug discovery and exploration.[1] |
| Access | |
| Website | www |
| Download URL | www |
| Miscellaneous | |
| Data release frequency | Every 2 years with monthly corrections and updates |
| Curation policy | Manually curated |
TheDrugBank database is a comprehensive, freely accessible, online database containing information ondrugs and drug targets created and maintained by theUniversity of Alberta and The Metabolomics Innovation Centre located inAlberta, Canada.[1] As both a bioinformatics and acheminformatics resource, DrugBank combines detailed drug (i.e. chemical, pharmacological and pharmaceutical) data with comprehensive drug target (i.e. sequence, structure, and pathway) information.[1][2] DrugBank has used content fromWikipedia;[3] Wikipedia also often links to Drugbank, posing potentialcircular reporting issues.[3]
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 2037FDA-approvedsmall molecule drugs, 241 FDA-approved biotech (protein/peptide) drugs, 96nutraceuticals and over 6000experimental drugs.[4] Additionally, 4270 non-redundant protein (i.e. drug target/enzyme/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.[4]
Four additional databases, HMDB,[5] T3DB,[6] SMPDB[7] andFooDB are also part of a general suite ofmetabolomic/cheminformatic databases. HMDB contains equivalent information on more than 40,000 human metabolites, T3DB contains information on 3100 commontoxins and environmentalpollutants, SMPDB contains pathway diagrams for nearly 700 humanmetabolic pathways and disease pathways, while FooDB contains equivalent information on ~28,000 food components andfood additives.
The first version of DrugBank was released in 2006.[1] 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.[2] 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 andillicit drugs, extensive food-drug and drug-drug interactions as well asADMET (absorption, distribution, metabolism, excretion and toxicity) parameters. Version 3.0 was released in 2011.[8] 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.[4] 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, drugbinding constants and drug synthesis information. Table 1 provides a more complete statistical summary of the history of DrugBank's development.
| Category | 1.0 | 2.0 | 3.0 | 4.0 |
|---|---|---|---|---|
| No. of data fields per DrugCard | 88 | 108 | 148 | 208 |
| No. of search types | 8 | 12 | 16 | 18 |
| No. of illustrated drug-action pathways | 0 | 0 | 168 | 232 |
| No. of drugs with metabolizing enzyme data | 0 | 0 | 762 | 1,037 |
| No. of drug metabolites with structures | 0 | 0 | 0 | 1,239 |
| No. of drug-metabolism reactions | 0 | 0 | 0 | 1,308 |
| No. of illustrated drug metabolism pathways | 0 | 0 | 0 | 53 |
| No. of drugs with drug transporter data | 0 | 0 | 516 | 623 |
| No. of drugs with taxonomic classification information | 0 | 0 | 0 | 6,713 |
| No. of SNP-associated drug effects | 0 | 0 | 113 | 201 |
| No. of drugs with patent/pricing/manufacturer data | 0 | 0 | 1,208 | 1,450 |
| No. of food–drug interactions | 0 | 714 | 1,039 | 1,180 |
| No. of drug–drug interactions | 0 | 13,242 | 13,795 | 14,150 |
| No. of ADMET parameters (Caco-2, LogS) | 0 | 276 | 890 | 6,667 |
| No. of QSAR parameters per drug | 5 | 6 | 14 | 23 |
| No. of drugs with drug-target binding constant data | 0 | 0 | 0 | 791 |
| No. of drugs with NMR spectra | 0 | 0 | 0 | 306 |
| No. of drugs with MS spectra | 0 | 0 | 0 | 384 |
| No. of drugs with chemical synthesis information | 0 | 38 | 38 | 1,285 |
| No. of FDA-approved small molecule drugs | 841 | 1,344 | 1,424 | 1,558 |
| No. of biotech drugs | 113 | 123 | 132 | 155 |
| No. of nutraceutical drugs | 61 | 69 | 82 | 87 |
| No. of withdrawn drugs | 0 | 57 | 68 | 78 |
| No. of illicit drugs | 0 | 188 | 189 | 190 |
| No. of experimental drugs | 2,894 | 3,116 | 5,210 | 6,009 |
| Total No. of experimental and FDA small molecule drugs | 3,796 | 4,774 | 6,684 | 7,561 |
| Total No. of experimental and FDA drugs (all types) | 3,909 | 4,897 | 6,816 | 7,713 |
| No. of all drug targets (unique) | 2,133 | 3,037 | 4,326 | 4,115 |
| No. of approved-drug enzymes/carriers (unique) | 0 | 0 | 164 | 245 |
| No. of all drug enzymes/carriers (unique) | 0 | 0 | 169 | 253 |
| No. of external database links | 12 | 18 | 31 | 33 |
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.[9]
DrugBank ID (P715) (seeuses)