Skip to main content


Figure 5 | Journal of Cheminformatics

Figure 5

From: PubChem3D: Biologically relevant 3-D similarity

Figure 5

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

Back to article page