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UCSC-CRL-90-21: AN IMPLEMENTATION OF THE KEY REACTION APPROACH IN COMPUTER CHEMICAL SYNTHESIS

03/01/1990 09:00 AM
Computer Science
This thesis identifies one search strategy taken by organic chemists, the key reaction approach, and describes its simulation using the AI technique known as means-ends analysis. Given a target molecule, Synit, the system implementing the key reaction approach, chooses a starting material, determines what the ideal reaction would be, and selects the key reaction that most closely matches the ideal from a database of reactions. The key reaction is used to create an intermediate reaction step; this also creates subproblems, which are solved recursively using the same method that was used in solving the original problem. The major contributions of using the key reaction approach are that (1) Synit is not restricted to a backwards search from the target alone, and (2) The version of means-ends analysis that is used is an improvement over its traditional implementation because difference tables are made unnecessary. Previous relevant work is also discussed and related to the key reaction approach, and retrosynthetic methods are compared to Synit. Solutions by Synit are provided in the appendix. Notes: M.S. Thesis

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