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Table 7 Outlier breakdown by optimization type and similarity type.

From: PubChem3D: Biologically relevant 3-D similarity

  Lower-bound (< μ[μ(XT)] - σ[μ(XT)]) Upper-bound (> μ[μ(XT)] + σ[μ(XT)])
  ST CT ComboT ST CT ComboT
ST-optimization       
screening 10 (2.3%) 7 (1.6%) 7 (1.6%) 32 (7.2%) 11 (2.5%) 23 (5.2%)
confirmatory 69 (9.3%) 8 (1.1%) 19 (2.6%) 85 (11.5%) 63 (8.5%) 75 (10.1%)
summary 1 (11.1%) 0 (0.0%) 0 (0.0%) 2 (22.2%) 3 (33.3%) 2 (22.2%)
other 4 (4.1%) 1 (1.0%) 3 (3.1%) 19 (19.6%) 17 (17.5%) 19 (19.6%)
unspecified 18 (18.6%) 0 (0.0%) 9 (9.3%) 4 (4.1%) 1 (1.0%) 1 (1.0%)
All 102 (7.3%) 16 (1.2%) 38 (2.7%) 142 (10.2%) 95 (6.8%) 120 (8.6%)
CT-optimization       
screening 10 (2.3%) 8 (1.8%) 9 (2.0%) 31 (7.0%) 13 (2.9%) 23 (5.2%)
confirmatory 70 (9.4%) 12 (1.6%) 22 (3.0%) 81 (10.9%) 66 (8.9%) 76 (10.2%)
summary 2 (22.2%) 0 (0.0%) 1 (11.1%) 2 (22.2%) 3 (33.3%) 3 (33.3%)
other 3 (3.1%) 2 (2.1%) 2 (2.1%) 22 (22.7%) 18 (18.6%) 21 (21.6%)
unspecified 19 (19.6%) 0 (0.0%) 5 (5.2%) 3 (3.1%) 1 (1.0%) 2 (2.1%)
All 104 (7.5%) 22 (1.6%) 39 (2.8%) 139 (10.0%) 101 (7.3%) 125 (9.0%)
  1. The count of assay outliers that have a significant similarity score difference between the NN and NI pairs. Numbers in parentheses are the percentages of outliers relative to the assay-type counts shown in Figure 8(c).