Version 5.0.5 — Released January 09, 2017

Fixes

  • fixes missing header in the full database xml file

Version 5.0.3 — Released October 24, 2016

Fixes

  • This release fixes a bug in the Target Sequences exports (FASTA format). Specifically, there were some missing DrugBank IDs for protein/gene sequences in the FASTA headers. If you are using version 5.0.0 to 5.0.2, please upgrade to this version as soon as possible.
  • This version also includes a fix for duplicate drug-drug interactions. Each drug pair will now only include a single drug interaction description.

Version 5.0.0 — Released June 21, 2016

This version brings our XML release format in line with the information that can be found on the www.drugbank.ca website.

If you plan on using DrugBank data commercially, please contact us at [email protected].

Current XML Schema Changes

Replaced Elements

This version introduces a new reference-list-type element type which includes structured data describing references to textbooks, web pages, and articles (typically from PubMed).

<xs:complexType name="article-type">
    <xs:sequence>
        <xs:element name="pubmed-id" type="xs:string"/>
        <xs:element name="citation" type="xs:string"/>
    </xs:sequence>
</xs:complexType>
<xs:complexType name="textbook-type">
    <xs:sequence>
        <xs:element name="isbn" type="xs:string"/>
        <xs:element name="citation" type="xs:string"/>
    </xs:sequence>
</xs:complexType>
<xs:complexType name="link-type">
    <xs:sequence>
        <xs:element name="title" type="xs:string"/>
        <xs:element name="url" type="xs:anyURI"/>
    </xs:sequence>
</xs:complexType>
<xs:complexType name="article-list-type">
    <xs:sequence>
        <xs:element maxOccurs="unbounded" minOccurs="0" name="article" type="article-type"/>
    </xs:sequence>
</xs:complexType>
<xs:complexType name="textbook-list-type">
    <xs:sequence>
        <xs:element maxOccurs="unbounded" minOccurs="0" name="textbook" type="textbook-type"/>
    </xs:sequence>
</xs:complexType>
<xs:complexType name="link-list-type">
    <xs:sequence>
        <xs:element maxOccurs="unbounded" minOccurs="0" name="link" type="link-type"/>
    </xs:sequence>
</xs:complexType>
<xs:complexType name="reference-list-type">
    <xs:sequence>
        <xs:element maxOccurs="1" minOccurs="1" name="articles" type="article-list-type">
            <xs:annotation>
                <xs:documentation>Articles are typically PubMed references, although there are some references which do not have a PubMed ID.</xs:documentation>
            </xs:annotation>
        </xs:element>
        <xs:element maxOccurs="1" minOccurs="1" name="textbooks" type="textbook-list-type"/>
        <xs:element maxOccurs="1" minOccurs="1" name="links" type="link-list-type"/>
    </xs:sequence>
</xs:complexType>
  • <drug> elements now use reference-list-type elements for <general-references>
  • <target> elements now use reference-list-type element for <references>

Additional Elements

  • <pathway> elements now include a category element containing the name of the SMPDB category for that pathway.
  • <drug> elements now include the following new elements:
    • <unii>: the unii associated with the drug
    • <average-mass>: the average-mass of small-molecule drugs
    • <monoisotopic-mass>: the monoisotopic mass of small-molecule drugs
    • <state>: one of solid, liquid, or gas
    • <pdb-entries>: a list of <pdb-entry> elements, each containing a pdb identifier for the drug
    • <fda-label>: a URI pointing to a copy of the FDA label for the drug
    • <msds>: a URI pointing to a copy of the material safety data sheet for the drug
  • <drug-salt> elements now include the following new elements:
    • <unii>: the unii associated with the drug salt
    • <average-mass>: the average-mass of the drug salt
    • <monoisotopic-mass>: the monoisotopic mass of the drug salt
  • <product> elements now include the following new elements
    • <labeller>: The name of the product labeller
  • <manufacturer> elements now include the following new elements
    • <url>: a URL representing the manufacturer
  • <patent> elements now include the following new elements:
    • <pediatric-extension>: a boolean indicating whether a pediatric exclusivity extension applies to the patent
  • <external-identifiers> elements now include new identifiers. The <resource> element can now include the following new values:
    • ChEMBL
    • Therapeutic Targets database

Version 4.5.0 — Released April 20, 2016

This is the first DrugBank release that requires creating a DrugBank account. If you were previously accessing the DrugBank downloads using a script or program, you can continue to do so, please see the instructions.

If you plan on using DrugBank data commercially, please contact us at [email protected].

Versioning Strategy

Going forward, DrugBank releases will use a form of Semantic Versioning for the DrugBank data. With this versioning strategy, the following applies:

For data exports (including XML), given a version number MAJOR.MINOR.PATCH (e.g. 4.5.0), we are using the following rules for updating the version:

  • MAJOR version will be incremented when we make incompatible data schema changes (e.g. adding/removing/moving nodes)
  • MINOR version will be incrementeed when we add new data in a backwards-compatible manner (e.g. adding a new drug group)
  • PATCH version will be incremented with each new data export, and reset to 0 when the MAJOR or MINOR versions change.

With this versioning system, it makes it clearer how new releases will need to be integrated into your system. Each MAJOR and MINOR release will also include release notes detailing the changes.

Releases

Releases are now kept indefinetly, tied to their specific version, meaning you can always go back to a previous version. This means you can reference a particular version of DrugBank in publications, posters, and software.

Current XML Schema Changes

The XML schema has a single minor change, the group type vet_approved has been added to possible drug groups.

<xs:restriction base="xs:string">
    <xs:enumeration value="approved"/>
    <xs:enumeration value="illicit"/>
    <xs:enumeration value="experimental"/>
    <xs:enumeration value="withdrawn"/>
    <xs:enumeration value="nutraceutical"/>
    <xs:enumeration value="investigational"/>
    <xs:enumeration value="vet_approved"/>
</xs:restriction>

This shouldn't impact any scripts or applications reading the XML data, however keep in mind that some drugs have only the group vet_approved.


Archived Release Notes (pre version 4.5)