Are Deterministic Expert Systems for Computer-Assisted Structure Elucidation Obsolete?

  • Mikhail E. Elyashberg, Kirill A. Blinov, Antony J. Williams, Sergey G. Molodtsov, Gary E. Martin
  • Journal of Chemical Information and Computer Sciences, July 2006, American Chemical Society (ACS)
  • DOI: 10.1021/ci050469j

Computer-Assisted Structure Elucidation software CAN elucidate EXTREMELY complex molecules!

What is it about?

It has been suggested in the literature that computer-assisted structure elucidation systems would fail when elucidating structures containing more than 30 skeletal atoms. We have performed a comprehensive investigation of the capabilities of the expert system Structure Elucidator. The results of performing the structure elucidation of 250 complex natural products are described and shown to be successful to over 100 skeletal atoms.

Why is it important?

The capabilities of CASE systems have been severely underestimated over the years and the present performance of the CASE system ACD/Structure Elucidator exceeds most peoples expectations.

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The following have contributed to this page: Dr Antony John Williams, Kirill Blinov, and Prof. Dr. Mikhail Elyashberg