SimBioSys use the Beilstein Reaction Database as part of the ARChem Retrosynthetic Analysis Platform
Some of you are likely aware of ARChem, our retrosynthetic analysis software (http://www.simbiosys.ca/archem/index.html). ARChem is the result of 4 years of development and results from a collaborative project with a major pharmaceutical company. Since then we have delivered the system to a number of other companies and we have recently submitted a publication to JCIM (http://pubs.acs.org/journals/jcisd8/index.html). It should be in press shortly. We presented on ARChem recently at the ACS meeting and a copy of the presentation is here.
What we’ve been up to recently is delivering on the needs of some of our users in terms of integration to latest ChemDraw ActiveX component (http://www.cambridgesoft.com/software/details/?ds=2&dsv=92), expanding the list of starting material databases supported by ARChem and, our most exciting news, working with the entire Beilstein reaction database (http://en.wikipedia.org/wiki/Beilstein_database). I had reported previously on the fact that we had been working with the Beilstein database (http://www.simbiosys.ca/blog/2008/05/30/29/). Since then we have reached an agreement with Elsevier to utilize the entire reaction database in order to train our clustering algorithms. More about this in the future but an example image is shown using the Beilstein Database below. Notice on the left of the image that an example reaction from the Beilstein database is displayed.
Over the next few weeks you will see us blogging about the future development of ARChem. We are about to have a roundtable meeting with thought leaders from large pharna regarding the future development of ARChem and will be focused on the outcomes of this meeting to guide our development during our next coding cycle.