There is a very large number of databases that contain data on small molecules. These databases have different but overlapping communities of users, many of whom profit from being able to search for the same molecule in related databases and from being able to easily navigate to these other databases. UniChem provides a simple mechanism to interlink between a very large number of different chemistry databases, removing duplication of effort and ensuring that users have access to up to date information in the most efficient way.
UniChem was originally developed two years ago as part of the FP7-funded EU-OPENSCREEN preparatory phase project. Initially, the tool only returned identical compounds listed in other resources. The contribution from BioMedBridges has now extended UniChem with a connectivity search function that allows the user to find not only exact matches of their chemical structure but also 'equivalent' structures that have the same atom connectivity while differing in stereochemistry or isotopic composition, or which exist in a different salt form. In this way, the UniChem resolver finds and links 60 million related molecules from 21 data sources worldwide, including information whether a specific compound has been patented in some form or what research has been done on it. This functionality facilitates research for example into the mechanism of action of an existing drug and its possible off-label uses and is particularly important in the development of new pharmaceuticals, where early candidate triage - filtering out compounds that are most worthwhile to pursue - can save significant amounts of time and money.
UniChem Widesearch is one of the pilot activities carried out as part of the technical integration effort of BioMedBridges.
- REPORT: Pilot integration of REST based vignette services for the second round biomedical science research infrastructures
- Technical integration pilots
- Chambers, J., Davies, M., Gaulton, A., Hersey, A., Velankar, S., Petryszak, R., Hastings, J., Bellis, L., McGlinchey, S., Overington, J. P. (2013) UniChem: a unified chemical structure cross-referencing and identifier tracking system. Journal of Cheminformatics, Volume 5, Issue 3 (Open Access) doi:10.1186/1758-2946-5-3(link is external)
- BioMedBridges technical integration