Fig. 5.

First two components of the principal component analysis of the 46 targets scaffold-based chemical space. Explained variance from the first two PC is 34%. Three heatmaps depict the chemical space annotated by the following properties: average pACTIVITY value a, pACTIVITY value standard deviation b, and scaffold occurrence over considered targets (c). Black and white scatterplots around the main plot a show the trend of key properties which participated in PCA (from lower to higher values for white and black, respectively). Some key scaffolds mentioned in the text have been highlighted (Latin numbers i-v)