Advanced SPARQL querying in small molecule databases

• Published in: Journal of cheminformatics 2016-06, Vol.8 (1), p.31-31, Article 31
• Main Authors: Galgonek, Jakub, Hurt, Tomáš, Michlíková, Vendula, Onderka, Petr, Schwarz, Jan, Vondrášek, Jiří
• Format: Article
• Language: English
• Subjects: Cheminformatics; Chemistry; Chemistry and Materials Science; Computational biology; Computational Biology/Bioinformatics; Computer Applications in Chemistry; Documentation and Information in Chemistry; Innovations; Software; Theoretical and Computational Chemistry
• ISSN: 1758-2946; 1758-2946
• DOI: 10.1186/s13321-016-0144-4

Background In recent years, the Resource Description Framework (RDF) and the SPARQL query language have become more widely used in the area of cheminformatics and bioinformatics databases. These technologies allow better interoperability of various data sources and powerful searching facilities. However, we identified several deficiencies that make usage of such RDF databases restrictive or challenging for common users. Results We extended a SPARQL engine to be able to use special procedures inside SPARQL queries. This allows the user to work with data that cannot be simply precomputed and thus cannot be directly stored in the database. We designed an algorithm that checks a query against data ontology to identify possible user errors. This greatly improves query debugging. We also introduced an approach to visualize retrieved data in a user-friendly way, based on templates describing visualizations of resource classes. To integrate all of our approaches, we developed a simple web application. Conclusions Our system was implemented successfully, and we demonstrated its usability on the ChEBI database transformed into RDF form. To demonstrate procedure call functions, we employed compound similarity searching based on OrChem. The application is publicly available at https://bioinfo.uochb.cas.cz/projects/chemRDF . Graphical Abstract