MUG '05 -- 9 - 11 March, 2005

The Efficient Enumeration of Reaction Networks

Mike Wainwright
Modgraph Ltd


Modgraph have enhanced their 'Reaction Based Enumeration Application' to handle networks of reactions. Networks may be arbitrary complexity and are enumerated using the algorithm developed for linear reaction sequences whereby large libraries can be effieciently enumerated without the need for exceptionally powerful hardware. The algorithm minimises memory requirements by splitting the library into sections, but maximises speed by not producing the same intermediate more than once.The application uses the powerful Daylight recursive SMARTS and SMIRKs to allow detailed selection of reactants

Presentation slides:

Daylight Chemical Information Systems, Inc.