Migrating Chemical Toolkits

presentation · 8 years ago
by Dan Durkin (Broad Institute)
Standardizer Instant JChem

The Chemical Biology Platform at the Broad Institute builds a wide array of tools to support its activities as a Comprehensive Center for the Molecular Libraries Probe Production Centers Network (MLPCN). After a comprehensive review of all current commercial and open source offerings, we elected to migrate our chemical toolkit from existing Daylight to ChemAxon technology. Our goal for the migration was to minimize the impact on the data as we provided users with improved and additional functionality. We identified core functionality that required modification, prototyped the functionality, reprocessed all relevant chemical data, and evaluated chemical differences with the user community. Iterative development coupled with critical review for chemical differences with Instant JChem, resulted in a successful migration with additional enhancements for our users. This presentation describes the type of functionality migrated, the Instant JChem review tool created and our lessons learned. In addition, some user facing enhancements enabled by Chem Axon for compound registration will be discussed.