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Figure 1 | Journal of Cheminformatics

Figure 1

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

Figure 1

Similarity distributions for “single-conformer” ( Scenario A ) approach. Binned distributions in 0.01 increments of the 3-D similarity scores for the unique “conformer-conformer” pairs arising from 10,000 randomly selected biologically tested compounds (10-K set), computed using a single conformer per compound for (a) ST-optimized and (b) CT-optimized superpositions.

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