Advances in chemical reaction searching

CINF 41

Jim Nourse, jimn@Mdli.com, William Lingran Chen, Bradley D. Christie, David L. Grier, and Burton A. Leland. Elsevier-MDL, 2440 Camino Ramon, San Ramon, CA 94583
The demands on reaction searching have grown substantially with the advent of automated lab notebooks and parallel synthesis among other reasons. Databases with millions of reactions are now common and these must be updated constantly with immediate access to newly registered reactions. In addition the expectations on search performance have also grown with the widespread use of Google and other search engines that return results instantaneously. We will report on new work on direct indexing of entire reactions, returning first hits immediately , and improvements in performance of various classes of difficult queries.