DrugBank 6.0: the DrugBank Knowledgebase for 2024

Abstract

First released in 2006, DrugBank (https://go.drugbank.com) has grown to become the 'gold standard' knowledge resource for drug, drug-target and related pharmaceutical information. DrugBank is widely used across many diverse biomedical research and clinical applications, and averages more than 30 million views/year. Since its last update in 2018, we have been actively enhancing the quantity and quality of the drug data in this knowledgebase. In this latest release (DrugBank 6.0), the number of FDA approved drugs has grown from 2646 to 4563 (a 72% increase), the number of investigational drugs has grown from 3394 to 6231 (a 38% increase), the number of drug-drug interactions increased from 365 984 to 1 413 413 (a 300% increase), and the number of drug-food interactions expanded from 1195 to 2475 (a 200% increase). In addition to this notable expansion in database size, we have added thousands of new, colorful, richly annotated pathways depicting drug mechanisms and drug metabolism. Likewise, existing datasets have been significantly improved and expanded, by adding more information on drug indications, drug-drug interactions, drug-food interactions and many other relevant data types for 11 891 drugs. We have also added experimental and predicted MS/MS spectra, 1D/2D-NMR spectra, CCS (collision cross section), RT (retention time) and RI (retention index) data for 9464 of DrugBank's 11 710 small molecule drugs. These and other improvements should make DrugBank 6.0 even more useful to a much wider research audience ranging from medicinal chemists to metabolomics specialists to pharmacologists.

Graphical Abstract

Figure 1.

Highlights of the current DrugBank Online interface. This figure shows screenshots highlighting different parts of the current DrugBank Online user interface. (A) The main search bar present on the homepage that allows users to search by Drugs, Targets, Pathways and Indications. (B) DrugBank's chemical search page; users can draw arbitrary chemical structures as search inputs to the known structures present in DrugBank. Selecting ‘Molecular Weight’ at the top will instead allow users to supply a range of molecular weights with which to filter DrugBank drugs by (C) DrugBank's advanced search function, which allows users to design complex queries using predicates. Here, for example, the name of any returned entry must contain the string ‘acet’ and the drug must be approved. Users can also specify one or more additional fields to show up in the results; these fields, however, have no effect on the actual search. (D) The first result of the query shown in (C). Users who are logged in to a free account can also export the search results as a CSV file. (E) A view of the DrugBank Online homepage on a mobile device. (F) A DrugBank drug card as viewed on mobile. Note the small floating ‘NAV’ bar on the left hand side of the screen. (G) The navigation bar in action on mobile; in this case, the user has selected ‘Categories’, revealing the subsections present in the drug card for this section.

Figure 2.

Improved user interfaces in DrugBank 6.0. This figure outlines some of the interface improvements in the latest version of DrugBank. (A) An overview of the new interaction checker interface, showing the search bar. (B) The same view as (A), but with three drugs added. Clicking the pink button with a minus sign removes the drug from the selection. (C) One of three interactions found upon clicking ‘Check Interactions,’ which populate below the main interface. Note that this interaction is between Clarithromycin and Warfarin and is considered ‘major’ in terms of severity. (D) The same view as (C) showing the result of expanding both the extended description and references sections. (E) An overview of the new visual metabolism interface present in drug cards. (F) Appearance of the interface when a user mouses over 2-propylsuccinic acid. Note that this metabolite and its direct parent, 2-n-propyl-4-oxopentanoic acid, are coloured pink while all previous metabolites and the starting compound are coloured grey. (G) The reaction overview screen reached by clicking on 2-propylsuccinic acid.