Is (retro)synthesis planning having another revival lately :-) ? Putting together a Open Reaction Database is probably a really good idea, however - although closely related, of course - for retro- synthesis analysis you might alternatively put together a collection of SMARTS and SMIRKS patterns describing the reaction centers of reactions (on reagent and product side).
If we put this in an open collection that might be a really powerful thing ... and RDKit a platform acting as Gold Standard to interpret this patterns. Markus On 7/24/2012 12:28 PM, Geoffrey Hutchison wrote: > > On Jul 23, 2012, at 9:32 AM, Greg Landrum wrote: > >> I'm not aware of anything. The RDKit has many of the pieces necessary >> to start to build such a system, but a library of reactions to use in >> the retrosynthesis is missing. As I commented on your feature request > > Indeed, several people have approached me (through Open Babel) with a similar > request. As Greg said, there is no existing open database of reactions. > > I've tried to catalyze the issue by asking Igor Filippov (of OSRA) to do > reaction recognition (now in beta) and we've added reaction support for > ChemDraw CDX files. This would help people compile such a reaction database > from existing files and papers. > > I also know that Abe Heifets at Toronto has been working on the code side of > things, but he currently uses a commercial reaction database: > http://www.cs.toronto.edu/~aheifets/ChemicalPlanning/ > > In short -- it's a key problem, but hopefully can be solved through a bit of > common work. > > -Geoff > ------------------------------------------------------------------------------ > Live Security Virtual Conference > Exclusive live event will cover all the ways today's security and > threat landscape has changed and how IT managers can respond. Discussions > will include endpoint security, mobile security and the latest in malware > threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss -- Markus Sitzmann, Ph.D. Chemical Biology Laboratory Center for Cancer Research National Cancer Institute National Institutes of Health 376 Boyles St Frederick, MD 21702, USA 301-846-5974 (office) 301-846-6033 (fax) [email protected] http://www.linkedin.com/pub/1/7b8/342 http://www.xing.com/profile/Markus_Sitzmann ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
