Understanding the foundations of the structural similarities between marketed drugs and endogenous human metabolites.

In the converse approach, we trained a self-organizing map (SOM) on Recon2; in this case (Figure 5C ) the number of nodes per cluster varied from 1 to 21, showing again that metabolite space has some significantly larger clusters than does drug space, while the projection of drugs onto metabolite space (Figure 5D ) shows a highly significant clustering into a particular area of metabolite space, consistent with the finding that there was a significant preference for some metabolites (O'Hagan et al., 2015 ).

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