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Similarity distributions for multi-conformer “all-conformer-pair” (Scenario B) 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 ten diverse conformers per compound and the “all-conformer-pair” approach for (a) ST-optimized and (b) CT-optimized superpositions.
