An article co-authored by several ACD/Labs scientists, the Russian Academy of Scientists, and ChemZoo, Inc. has been generating a lot of interest over the past year.
In fact, this article entitled, "Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's dream" is the most accessed article of all time, on the Journal of Cheminformatics website.
The news gets better. This article is FREE for your reading pleasure! As per the policy of the Journal:
"The Journal of Cheminformatics offers scientists the opportunity to publish their research rapidly in an open access medium that is freely available online to researchers worldwide. All manuscripts submitted to the journal are subject to rigorous peer review. Published material may include electronic supplementary material, such as animations (e.g. graphical chemical structures) or data (e.g. spectra) that can be downloaded for a reader's use.
The Journal of Cheminformatics aims to work closely with operators of open data repositories such as PubChem. Requests for collaboration are welcome; please contact the Editorial Office."
This motivation for this article was to mark the 40 year anniversary of published developments regarding CASE (computer assisted structure elucidation systems).
It a very interesting read that draws from many meaningful publications on CASE over the last 40 years and tracks history to outline some of the approaches that have been considered, implemented, and successful.
Some of the more significant developments such as fuzzy generation, used to deal with the ambiguity of 2D NMR experiments, as well as the determination of relative stereochemistry of large and rigid molecules with many stereocenters are discussed in this article.
I could spend more time talking about this article, but as I've already mentioned, it's FREE and can be accessed here:
http://www.jcheminf.com/content/1/1/3Enjoy and feel free to leave any comments for the authors, and I will be sure to get them.
Yup..that was a fun article to co-author with Kirill, Mikhail and the gang..the one that will come out shortly in Magnetic Resonance in Chemistry comparing the performance of Quantum-Mechanical versus Empirical NMR predictions I believe will get a good readership too. We finally answer the question regarding which is better, and when. And use 10 years of literature data to do so.
Posted by: ChemSpiderman | December 07, 2009 at 10:31 AM