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Figure 4 | Journal of Cheminformatics

Figure 4

From: PubChem3D: Biologically relevant 3-D similarity

Figure 4

Overall 3-D similarity statistics between biologically tested compounds. Distribution of 3-D similarity scores of 269,734,474,855 conformer pairs, arising from the 734,486 molecules tested in at least one bioassay archived in the PubChem BioAssay database: (a) ST-optimized similarity scores and (b) CT-optimized similarity scores. A single conformer was used for each compound. All values binned in 0.01 increments.

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