CINF 57 |
| Identification and structure elucidation of unknown metabolite structures based on their spectroscopic properties form the basis for successful metabolome simulations. In a process known as dereplication, a scientist would record molecular fingerprint spectra and search spectral databases to check whether the compound at hand is already known. Only if this search in unsuccessful, it is reasonable to reach for one of the more sophisticated ab-inito tools for computer-assisted structure elucidation. Here we describe the use of free software, the easy access provided by the World Wide Web and the collaborative potential of the Open-Source movement to build a completely transparent system for computer-assisted structure elucidation and identification. Methods for the prediction of mass and NMR spectra have been developed and used as part of a fitness function in our structure elucidation systems based on stochastic chemical space generators. |
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Cheminformatics Techniques in Bioinformatics: Related Applications
9:00 AM-11:50 AM, Wednesday, August 22, 2007 BCEC -- 252 A, Oral
Division of Chemical Information |