Skip to main content


Figure 12 | Journal of Cheminformatics

Figure 12

From: PubChem3D: Biologically relevant 3-D similarity

Figure 12

Assay μ [ μ ( ComboT NN-NI )] outlier commonality by superposition optimization type. The Venn diagrams show the number of AIDs whose difference of the average ComboT similarity scores for noninactive-noninactive (NN) pairs and noninactive-inactive (NI) pairs of 1,389 AIDs in the PubChem BioAssay database that are out of the range of , where "lower-bound" corresponds to μ - σ and "upper-bound" corresponds to μ + σ. Upper-bound outliers tend to be shared by both superposition optimization types, while lower-bound outliers are less shared.

Back to article page