MUG '99 -- 13th Daylight User Group Meeting -- 23-26 Feb 1999

Generic transformation storage and search

Meixiao Liu, Isabella Lico, Randal H. Chen
Abbott Laboratories, 100 Abbott Park Road, Abbott Park, IL 60064

Michael S. Jenkins
Jenkins Consulting Services, Inc. 1820 Waverly Lane, Algonquin, IL 60102

Tze-John Tang
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.


Daylight Chemical Information Systems, Inc.