Fig. 1.

Heat maps of the overall similarities between a Recon2 metabolites, b drugs and c each other. In the latter plot, the drugs lie on the X-axis and the metabolites on the Y-axis. Chemical structures were encoded using the MACCS encoding and Tanimoto distances calculated as described in Methods. The heat map representation (Eisen et al. 1998) encodes the numbers as a colour; in the present version, for ease of observation, we use ten discrete colours for the ten decades of Tanimoto similarity, with the colours chosen following the recommendations of Brewer et al. (1997) (see also http://www.colorbrewer2.org/). Also shown are hierarchical clusterings of the rows and columns (Eisen et al. 1998) using complete linkage and the default settings in the hclust function in R (Color figure online)