DREAM: Determination of Reaction Mechanisms

DREAM is an automated computational method for the identification of stereochemically consistent atomic mappings for chemical reactions. We calculate reaction mappings that minimize either the number of bonds that break or form in the corresponding reaction mechanisms or the number of bond order changes. The web tool also provides the option to locate multiple distinct reaction mechanisms.

Submit Reaction for Processing

Please refer to the usage tutorial for details and an example.

Submit a single balanced reaction in MDL RXN format.
 
 
Upload a ZIP archive containing multiple MDL RXN files.
 
 
Draw a balanced chemical reaction.
 
 
Input one or more balanced reactions in SMILES format, each on its own line.
 
 

Publications

First, E. L., Gounaris, C. E., and Floudas, C. A. Stereochemically Consistent Reaction Mapping and Identification of Multiple Reaction Mechanisms through Integer Linear Optimization. Journal of Chemical Information and Modeling, 52(1):84–92, 2012.

Acknowledgements

This work is supported by the National Science Foundation (NSF EFRI-0937706).