TY  - JOUR
AU  - Willighagen, Egon L
AU  - Waagmeester, Andra
AU  - Spjuth, Ola
AU  - Ansell, Peter
AU  - Williams, Antony J
AU  - Tkachenko, Valery
AU  - Hastings, Janna
AU  - Chen, Bin
AU  - Wild, David J
TI  - The ChEMBL database as linked open data
JO  - Journal of cheminformatics
VL  - 5
IS  - 1
SN  - 1758-2946
CY  - London
PB  - BioMed Central
M1  - FZJ-2024-00325
SP  - 23
PY  - 2013
AB  - BackgroundMaking data available as Linked Data using Resource Description Framework (RDF) promotes integration with other web resources. RDF documents can natively link to related data, and others can link back using Uniform Resource Identifiers (URIs). RDF makes the data machine-readable and uses extensible vocabularies for additional information, making it easier to scale up inference and data analysis.ResultsThis paper describes recent developments in an ongoing project converting data from the ChEMBL database into RDF triples. Relative to earlier versions, this updated version of ChEMBL-RDF uses recently introduced ontologies, including CHEMINF and CiTO; exposes more information from the database; and is now available as dereferencable, linked data. To demonstrate these new features, we present novel use cases showing further integration with other web resources, including Bio2RDF, Chem2Bio2RDF, and ChemSpider, and showing the use of standard ontologies for querying.ConclusionsWe have illustrated the advantages of using open standards and ontologies to link the ChEMBL database to other databases. Using those links and the knowledge encoded in standards and ontologies, the ChEMBL-RDF resource creates a foundation for integrated semantic web cheminformatics applications, such as the presented decision support.
LB  - PUB:(DE-HGF)16
DO  - DOI:10.1186/1758-2946-5-23
UR  - https://juser.fz-juelich.de/record/1020642
ER  -