Skip To Content

Ten Years on a Global CASE Project

For the past decade, I had the privilege to be involved in a global project aimed at elucidating unknowns from a variety of clients. The purpose of this project was to explore and expand the utility of a Computer-Assisted Structure Elucidation (CASE) software. It is because of this project that the idea for the blog P2C2E was conceived.

It gives me great pleasure to report that the findings for this project are available online for free in the Journal of Cheminfomatics 2012, 4:5 entitled Blind trials of a Computer-Assisted Structure Elucidation software at http://www.jcheminf.com/content/4/1/5. The Journal of Cheminformatics is an open access journal publishing original peer-reviewed research in all aspects of cheminformatics and molecular modelling.

I would also like to acknowledge the research contributions of my colleagues, Mikhail, Tony, Kirill and Joe, who have helped to make the publication possible.

Mikhail, Tony and Kirill have also released an extensive book on the subject of structure elucidation entitled Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation.