CINF 105 |
| The synthesis of new compounds is a quite time consuming and cost expensive task. The need to search and evaluate alternative synthetic paths is a mandatory step before going to the lab. Searching in reaction databases may provide some information about how a compound can be synthesized but often fails if the target is not present in the database. We present Retrosynthesis Browser, RSB, a novel, web-based, easy-to-use tool for the stepwise retrosynthetic analysis of a given target compound. RSB scans reaction databases to suggest new synthetic routes and simultaneously searches in catalogs of available starting materials for the proposed precursors. Furthermore, it provides the corresponding published reaction data for each suggested synthetic step. Due to the rather general definition of reactivity, it is able to provide the chemist with new ideas for organic synthesis since it deals with a broad range and diverse chemistry, including, e.g., formation of heterocycles, pericyclic reactions, rearrangements and metathesis. In our presentation we will provide insights into the general algorithms of our approach and demonstrate its application on some simple but medicinally relevant synthetic targets. |
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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 |