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Table 6 Comparison of summary statistics of per-AID 3-D similarity

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

Assay type ST-optimized CT-optimized
  Best – Single All – Single Best – Single All – Single
  ST CT ComboT ST CT ComboT ST CT ComboT ST CT ComboT
μ[μ(XT)]             
Primary 0.10 0.10 0.16 -0.01 -0.01 -0.03 0.17 0.07 0.19 -0.02 -0.01 -0.03
Confirmatory 0.09 0.09 0.15 -0.02 -0.03 -0.04 0.15 0.07 0.18 -0.03 -0.01 -0.04
Summary 0.09 0.10 0.17 -0.03 -0.05 -0.08 0.14 0.08 0.19 -0.03 -0.02 -0.05
Other 0.09 0.10 0.16 -0.01 -0.02 -0.03 0.15 0.07 0.18 -0.02 -0.01 -0.04
Unspecified 0.06 0.06 0.10 0.00 -0.01 -0.01 0.11 0.04 0.12 -0.02 0.00 -0.01
All assays 0.09 0.09 0.15 -0.01 -0.02 -0.03 0.15 0.07 0.18 -0.02 -0.01 -0.03
σ[μ(XT)]             
Primary 0.02 0.04 0.05 0.02 0.04 0.06 0.03 0.03 0.05 0.03 0.03 0.06
Confirmatory 0.03 0.04 0.06 0.04 0.08 0.12 0.04 0.03 0.06 0.05 0.06 0.11
Summary 0.04 0.04 0.06 0.04 0.08 0.12 0.05 0.04 0.07 0.05 0.06 0.11
Other 0.04 0.07 0.09 0.02 0.04 0.06 0.05 0.05 0.09 0.03 0.04 0.07
Unspecified 0.01 0.01 0.02 0.02 0.01 0.02 0.02 0.01 0.02 0.02 0.01 0.03
All assays 0.03 0.04 0.06 0.03 0.06 0.09 0.04 0.03 0.06 0.04 0.05 0.09
μ[σ(XT)]             
Primary 0.00 0.01 0.01 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.01
Confirmatory 0.01 0.01 0.02 0.01 0.01 0.01 0.01 0.01 0.02 0.01 0.01 0.01
Summary 0.02 0.04 0.06 0.02 0.03 0.04 0.03 0.03 0.06 0.03 0.03 0.05
Other 0.01 0.01 0.01 0.00 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01
Unspecified 0.01 0.01 0.01 0.01 0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.01
All assays 0.01 0.01 0.02 0.01 0.01 0.01 0.01 0.01 0.02 0.01 0.01 0.01
σ[σ(XT)]             
Primary 0.01 0.02 0.02 0.01 0.01 0.02 0.01 0.01 0.03 0.01 0.01 0.02
Confirmatory 0.01 0.02 0.03 0.01 0.02 0.03 0.02 0.02 0.04 0.01 0.02 0.03
Summary 0.03 0.05 0.08 0.02 0.04 0.07 0.04 0.04 0.08 0.03 0.04 0.07
Other 0.01 0.02 0.02 0.01 0.01 0.02 0.01 0.02 0.03 0.01 0.01 0.02
Unspecified 0.01 0.01 0.03 0.01 0.01 0.02 0.02 0.01 0.03 0.01 0.01 0.02
All assays 0.01 0.02 0.03 0.01 0.02 0.02 0.02 0.02 0.03 0.01 0.01 0.03
  1. The overall average and standard deviation of the AID-specific average and standard deviation of the similarity score differences between the multiple-conformer model and single-conformer model approaches. “All assays” corresponds to all assays irrespective of type. “Single”, “All”, and “Best” correspond to search scenarios “A”, “B”, and “E” in Table 1, respectively.