Figure 7
Per-CID shape plus feature similarity statistics of biologically tested compounds. Distribution of the average and standard deviation of the ComboT scores for each of the 734,486 molecules tested in at least one bioassay archived in the PubChem BioAssay database: (a) ST-optimized ComboT (ComboTST-opt) and (b) CT-optimized ComboT (ComboTCT-opt). All values binned in 0.01 increments.