MUG '98 -- 12th Annual Daylight User Group Meeting -- 26 February 1997

A Reaction Based Combinatorial Synthesis Tracking System
- Implemented with Java and the Daylight Reaction Toolkit

Meixiao Liu, Randal H. Chen,
Abbott Laboratories, AP9, L171-A, 100 Abbott Park Road, Abbott Park, IL 60064
Tze-John Tang
Chicago Solutions Group, 105 E. Irving Park Road, Itasca, IL 60143


Current commercially available combinatorial library generation software does not comprehensively satisfy the needs of our combinatorial chemists, so it was necessary to develop an in-house solution for combinatorial library generation, reaction data management and sample tracking. The system was developed utilizing the Daylight Reaction Toolkit, Oracle, and Java. It is a reaction based system, rather than product based, and is capable of carrying out extremely complex chemical transformations. The system inputs lists of structures and transformation criteria as defined by the SMIRKS. The output can be either enumerated products or Daylight Chuckles. Each reaction step is tracked as part of the library synthesis and is reviewable during the definition of the synthetic scheme. The application client, the client-server communication components, and the chemical structure visualization were developed in Java, providing cross-platform accessibility. The architecture allows for easy extensibility for incorporation with the inventory data system.


Daylight Chemical Information Systems, Inc.