CINF 106 |
| Route Designer is a new retrosynthetic analysis package, which generates complete routes to synthetic targets, starting from readily available starting materials. A key feature of the system is the fully automated generation of retrosynthetic reaction rules by analysis of a reaction database, thus avoiding the need for time consuming manual creation. Route Designer uses these rules to carry out an exhaustive retrosynthetic analysis of a synthetic target. Special heuristics have been developed to mitigate the combinatorial explosion which is inherent in such an exhaustive approach. The system employs a user friendly, web-based front end which sorts the routes according to a merit ranking and also allows the user to view literature examples of the reactions suggested. An overview of the problems (and some solutions) faced in the creation of this system will be presented, together with examples which demonstrate its use. |
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Chemical Information and Organic Chemistry: The Road Ahead
1:10 PM-5:00 PM, Wednesday, 13 September 2006 Moscone Center -- Room 125, Oral
Division of Chemical Information |