Paper Info
Title
Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's dream.
Abstract
BACKGROUND: This article coincides with the 40 year anniversary of the first published works devoted to the creation of algorithms for computer-aided structure elucidation (CASE). The general principles on which CASE methods are based will be reviewed and the present state of the art in this field will be described using, as an example, the expert system Structure Elucidator. RESULTS: The developers of CASE systems have been forced to overcome many obstacles hindering the development of a software application capable of drastically reducing the time and effort required to determine the structures of newly isolated organic compounds. Large complex molecules of up to 100 or more skeletal atoms with topological peculiarity can be quickly identified using the expert system Structure Elucidator based on spectral data. Logical analysis of 2D NMR data frequently allows for the detection of the presence of COSY and HMBC correlations of "nonstandard" length. Fuzzy structure generation provides a possibility to obtain the correct solution even in those cases when an unknown number of nonstandard correlations of unknown length are present in the spectra. The relative stereochemistry of big rigid molecules containing many stereocenters can be determined using the StrucEluc system and NOESY/ROESY 2D NMR data for this purpose. CONCLUSION: The StrucEluc system continues to be developed in order to expand the general applicability, provide improved workflows, usability of the system and increased reliability of the results. It is expected that expert systems similar to that described in this paper will receive increasing acceptance in the next decade and will ultimately be integrated directly to analytical instruments for the purpose of organic analysis. Work in this direction is in progress. In spite of the fact that many difficulties have already been overcome to deliver on the spectroscopist's dream of "fully automated structure elucidation" there is still work to do. Nevertheless, as the efficiency of expert systems is enhanced the solution of increasingly complex structural problems will be achievable.
Year
DOI
Venue
2009
10.1186/1758-2946-1-3
J. Cheminformatics
Keywords
Field
DocType
expert system,case method,structure elucidation,molecular structure,bioinformatics,complex structure,biomedical research
Computer science,Fuzzy logic,Usability,Expert system,Scientific instrument,Software,Spectral data,Bioinformatics,Workflow,Logical analysis
Journal
Volume
Issue
ISSN
1
1
1758-2946
Citations 
PageRank 
References 
2
0.44
9
Authors
6
Name
Order
Citations
PageRank
Mikhail E. Elyashberg1239.02
Kirill A. Blinov22910.37
Sergey G. Molodtsov3187.72
Yegor D Smurnyy471.41
Antony J. Williams513120.30
Tatiana S Churanova671.41