Computational methods metabolomics

Phytochemistry 62,837-849,2003 Nobeli, I., Ponstingl, H., Krissinel, E.B., and Thornton, J.M., A strncture-based anatomy of the E.coli metabolome, J. Mol. Biol. 334, 697-719, 2003 Parsons, L. and Orban, J., Structural genomics and the metabolome combining computational and NMR methods to identify target hgands, Curr. Opin. Drug Discov. Devel. 7, 62-68, 2004 Soloviev, M. and Finch, P, Peptidomics bridging the gap between proteome and metabolome, Proteomics 6, 744-747, 2006. 

The second technological innovation has been the introduction of powerful computing techniques. PCA of complex data sets has been used to detect up- or downregulation of proteins in complex mixtures in a similar manner to small molecules (see metabolomics above). In addition, application of information technology has revolutionized the rapid identification of peptides and proteins. This has led to MS becoming the method of choice for the study of proteomics. 

R 62 L. Parsons and J. Orban, Structural Genomics and the Metabolome Combining Computational and NMR Methods to Identify Target Ligands , p. 62... 

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