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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).