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. 2020 Nov 13;34(2):396–411. doi: 10.1021/acs.chemrestox.0c00304

Table 8. Percentage of Compounds in the Reference Data Sets Covered by a Compound in the End-Point-Specific Data Sets at the Given Tanimoto Similarity Thresholds.

    end point
  Tanimoto similarity DIO1 DIO2 DIO3 TPO TR NIS TRHR TSHRAnt TSHRAg
% coverage pesticides 1.0. 57 57 57 47 56 35 65 65 70
≥0.8 58 58 58 48 57 36 66 65 71
≥0.6 67 68 68 58 68 47 76 76 79
≥0.4 84 84 84 78 85 68 87 89 90
≥0.2 99 99 99 98 99 98 99 99 99
% coverage cosmetics 1.0 16 16 16 9 37 7 39 40 39
≥0.8 20 20 20 11 41 9 43 44 43
≥0.6 34 34 34 19 58 17 59 60 59
≥0.4 69 70 70 52 98 49 86 86 86
≥0.2 95 95 95 92 98 92 98 98 98
% coverage drugs 1.0 5 5 5 3 22 2 20 20 20
≥0.8 5 5 5 3 24 3 22 22 22
≥0.6 10 10 10 7 37 6 33 34 33
≥0.4 28 29 29 22 62 20 60 60 60
≥0.2 95 95 95 93 98 91 98 98 98