Figure 3A plot of the top-scoring molecules in each of the 47 clusters returned by LigSearch for UniProt entry P65248. The molecules have been laid out using multi-dimensional scaling on the basis of their all-by-all similarities. Thus, similar molecules tend to be grouped together. The labels show the cluster number in square brackets and the PDB Het Group three-character name or ChEBI identifier. Red labels correspond to molecules from matches to PDB entries, while blue labels are molecules returned by ChEBI searches. The molecular diagrams were plotted using ChemDraw (http://www.cambridgesoft.com
).