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Figure 5 | Journal of Cheminformatics

Figure 5

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

Figure 5

Average and standard deviation distributions for shape-Tanimoto (ST), per “query”. Binned distributions in 0.01 increments of the average and standard deviation of the shape-Tanimoto (ST) scores per query-type for the five similarity search scenarios tested (see Table 1): Scenario A [(a) and (b)], Scenario B [(c) and (d)], Scenario C [(e) and (f)], Scenario D [(g) and (h)], and Scenario E [(i) and (j)]. The left panels [(a), (c), (e), (g), and (i)] are for the ST-optimized ST scores, and the right panels [(b), (d), (f), (h), and (j)] are for the CT-optimized ST scores.

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