Michael S. Jenkins
Jenkins Consulting Services, Inc. 1820 Waverly Lane, Algonquin, IL 60102
Chicago Solutions Group, 105 E. Irving Park Road, Itasca, IL 60143
SMIRKS is a powerful tool for defining a generic transformation. However, for bench chemists, it is difficult to make the interpretation from the structural representation of a generic reaction into the SMIRKS notation. In order for the chemists to utilize SMIRKS to generate libraries, a predefined SMIRKS must be provided. A reaction database is used to store SMIRKS and associate the SMIRKS with previous reactions. Since SMIRKS can not be saved as a structurally searchable field, an indirect SMIRKS structure search has been implemented. From a Java interface, the SMIRKS search module can be easily integrated with combinatorial library synthesis module.