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Figure 10 | Journal of Cheminformatics

Figure 10

From: Effects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis

Figure 10

Per-AID color-Tanimoto (CT)-optimized 3-D similarity average values. Binned distributions in 0.01 increments of the average 3-D similarity scores for non-inactive–non-inactive (NN) pairs of 1,528 AIDs in the PubChem BioAssay database, computed at color-Tanimoto-optimized superposition: (a) shape-Tanimoto (ST), (b) color-Tanimoto (CT), and (c) combo-Tanimoto (ComboT). “Single conformer”, “Multiple conformers (all)”, and “Multiple conformers (best)” correspond to search scenarios A, B, and E, respectively (See Table 1).

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