Linking the Resource Description Framework to cheminformatics and proteochemometrics
2011 (English)In: Journal of Biomedical Semantics, ISSN 2041-1480, Vol. 2, no Suppl 1, 6- p.Article in journal (Refereed) Published
Semantic web technologies are finding their way into the life sciences. Ontologies and semantic markup have already been used for more than a decade in molecular sciences, but have not found widespread use yet. The semantic web technology Resource Description Framework (RDF) and related methods show to be sufficiently versatile to change that situation.
The work presented here focuses on linking RDF approaches to existing molecular chemometrics fields, including cheminformatics, QSAR modeling and proteochemometrics. Applications are presented that link RDF technologies to methods from statistics and cheminformatics, including data aggregation, visualization, chemical identification, and property prediction. They demonstrate how this can be done using various existing RDF standards and cheminformatics libraries. For example, we show how IC50 and Ki values are modeled for a number of biological targets using data from the ChEMBL database.
We have shown that existing RDF standards can suitably be integrated into existing molecular chemometrics methods. Platforms that unite these technologies, like Bioclipse, makes this even simpler and more transparent. Being able to create and share workflows that integrate data aggregation and analysis (visual and statistical) is beneficial to interoperability and reproducibility. The current work shows that RDF approaches are sufficiently powerful to support molecular chemometrics workflows.
Place, publisher, year, edition, pages
2011. Vol. 2, no Suppl 1, 6- p.
cheminformatics, bioclipse, chembl, chemometrics
Bioinformatics (Computational Biology) Telecommunications Probability Theory and Statistics Bioinformatics and Systems Biology Pharmacology and Toxicology
Research subject Chemistry with specialization in Analytical Chemistry
IdentifiersURN: urn:nbn:se:uu:diva-147589DOI: 10.1186/2041-1480-2-S1-S6PubMedID: 21388575OAI: oai:DiVA.org:uu-147589DiVA: diva2:400543