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Recent developments in automated structure elucidation of natural products
1Cologne University Bioinformatics Center (CUBIC), Zulpicher Strasse 47, 50674 Koln, Germany. c.steinbeck@uni-koeln.de
Natural Product Reports
|July 30, 2004
Abstract:
Advancements in the field of Computer-Assisted Structure Elucidation (CASE) of Natural Products achieved in the past five years are discussed. This process starts with a dereplication procedure, supported by structure-spectrum databases. Both commercial and free products are available to support the procedure. A number of new programs,as well as advancements in existing ones, are presented. Finally, the option to validate the result by an independent procedure, a high quality ab initio quantum mechanical calculation, is discussed.