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Figure 11 | Journal of Cheminformatics

Figure 11

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

Figure 11

Deviation from random of per-AID shape-Tanimoto (ST)-optimized 3-D similarity average values. Deviation of the ST-optimized 3-D similarity scores for non-inactive–non-inactive (NN) pairs of 1,528 AIDs from the corresponding average for the random compound pairs, computed using both a single conformer and best multiple (ten) diverse conformers per compound: (a) ST-optimized ST, (b) ST-optimized CT, and (c) ST-optimized ComboT. The deviations are binned with increment of 0.1 standard deviation (σ) unit. “Single” and “Multiple” refer to search scenarios A and E, respectively (See Table 1).

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