Recent developments in automated structure elucidation of natural products.
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.
Steinbeck
Christoph
C
Cologne University Bioinformatics Center (CUBIC), Zulpicher Strasse 47, 50674 Koln, Germany. c.steinbeck@uni-koeln.de
D001322:Autoanalysis; D001688:Biological Products / Q000737:chemistry*; D002845:Chromatography; D019906:Nuclear Magnetic Resonance, Biomolecular; D012984:Software
D001688:Biological Products