Figure 5

Correspondence between activity-based and structure-based clusters for Beta blockers. PFClust results for the P2 compounds. Activity-based clustering is shown on the x-axis, the three clusters being the black, red and green horizontal ribbons at the top of the Figure, while the activity singletons are white. Structure-based clustering is shown by the blue, red (non-contiguous), green and black vertical ribbons against the y-axis, while structural singletons are also white. The ordering of the molecules, and the division by horizontal and vertical lines, are the same on both axes and represent the bioactivity-based clustering. Coloured cells above the main diagonal represent the similarity in bioactivity between the two molecules; those below represent structural similarity.