NNNS Chemistry blog
14 December 2013 - Chemical databases
With thanks to In The Pipeline for the alert, a new open-source chemical database has launched called SureChEMBL / Surechem. The venture boasts a collection of 9 million chemical structures from patents, half of which are not contained in another database.
Registration is easy: as often, even the telephone number is mandatory but otherwise the sign-up process is not a hassle. Surechem offers searches by text query (anything from patent number to company to any wildcarded keyword) or by structure (chemwriter drawing tool). Sticking to the chemical structure theme, searches can include the exact match or any substructure. For example a query for the blockbuster drug aripiprazole yields 313 substructures. While waiting for the results to come flooding in you are treated to a real-time graph developing the number of results found against time which is cool and pointless at the same time. Each of the 313 structures provide access to any number of patents and each patent has a full description (testing was limited though) and presented in a human-friendly way. Compare that to many existing patent websites offering just a summary with or without ugly graphics.
Unable to find out as yet: an option to return to a structure or finding out how the subqueries work but then the venture is only beta. Only problem to work out for the SureChEMBL builders: how to get rid of this antiquated wood-panelled background? A very recent blog from the builders here contains an ambitious list of future plans but no mention of building a reaction database. Why?
See previous report on chemical databases here.