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Table 3 Similarity score distribution statistics for the random compound pairs

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

  Search Scenariob Nc ST CT ComboT
μ σ μ σ μ σ
ST-optimized         
compound- compounda A 1 0.54 0.10 0.07 0.05 0.62 0.13
compound- compound A 1 0.54 0.10 0.07 0.05 0.62 0.13
conformer- conformer B 10 0.54 0.09 0.07 0.05 0.61 0.12
conformer- compound D 10 0.60 0.10 0.12 0.06 0.70 0.12
compound- compound E 10 0.65 0.10 0.16 0.06 0.77 0.13
CT-optimized         
compound- compounda A 1 0.41 0.11 0.18 0.06 0.59 0.14
compound- compound A 1 0.41 0.11 0.18 0.06 0.59 0.14
conformer- conformer B 10 0.40 0.11 0.18 0.06 0.58 0.13
conformer- compound D 10 0.50 0.10 0.22 0.06 0.69 0.13
compound- compound E 10 0.57 0.10 0.25 0.07 0.77 0.14
  1. The overall average and standard deviation of the 3-D similarity score distributions by search (or analysis) scenario. The 10-K set was used unless otherwise indicated.
  2. a For the 734-K set from Ref. [10].
  3. b See Table 1 for Search Scenario description.
  4. c N is the number of diverse conformers employed per compound.