A bioinformatician's view of the metabolome.

The study of a collection of metabolites as a whole (metabolome), as opposed to isolated small molecules, is a fast-growing field promising to take us one step further towards understanding cell biology, and relating the genetic capabilities of an organism to its observed phenotype. The new sciences of metabolomics and metabonomics can exploit a variety of existing experimental and computational methods, but they also require new technology that can deal with both the amount and the diversity of the data relating to the rich world of metabolites. More specifically, the collaboration between bioinformaticians and chemoinformaticians promises to advance our view of cognate molecules, by shedding light on their atomic structure and properties. Modelling of the interactions of metabolites with other entities in the cell, and eventually complete modelling of reaction pathways will be essential for analysis of the experimental data, and prediction of an organism's response to environmental challenges. 2006 Wiley Periodicals, Inc.