HEI is provided by the Shoichet Laboratory in the Department of Pharmaceutical Chemistry at the University of California, San Francisco (UCSF). To cite HEI, please reference Hermann JC, Ghanem E, Li Y, Raushel FM, Irwin JJ and Shoichet BK, Predicting substrates by docking high-energy intermediates to enzyme substuctures. J Am Chem Soc. 128, 15882-91 (2006). PDF. We are grateful to NIGMS for support via GM093342 (John Gerlt, PI). HEI is provided in the hope that it will be useful, but you must use it at your own risk. We thank NIGMS for financial support (GM71896).
HEI is drawn extensively from KEGG, so many of these compounds may not be commercially available. The molecules have been processed via a modified form of the ZINC scripts, specially adapted for high energy intermediates by Johannes Hermann.
Future versions of HEI will address other reaction classes and schemes. For now, we only support nucleophilic attack of hydroxide for a limited number of reaction types. You may download HEI, the scripts used to prepare it, and other information, below. We hope you find this useful.