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Table 11 Comparison of the observed and predicted by SMSD for several similarity thresholds

From: Maximum common property: a new approach for molecular similarity

Threshold Real-predicted Pairs % Predicted Pairs %
0.90 Active-active 39 34 Correct 75 65
Inactive-inactive 36 31
Active-inactive 19 17 Incorrect 41 35
Inactive-active 22 19
Total 116 100 Total 116 100
0.80 Active-active 52 28 Correct 106 57
Inactive-inactive 54 29
Active-inactive 48 26 Incorrect 81 43
Inactive-active 33 18
Total 187 100 Total 187 100
0.70 Active-active 63 30 Correct 121 57
Inactive-inactive 58 27
Active-inactive 48 23 Incorrect 91 43
Inactive-active 43 20
Total 212 100 Total 212 100
  1. Pairs-Number of predicted pairs