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Table 5 A summary of the performance on the BZR dataset with results as reported by [1] compared to the InChI-NGN in this work. Missing MCC values in the table reflect missing information in the primary literature.

From: Classifying and scoring of molecules with the NGN: new datasets, significance tests, and generalization

Design Method Q(%) SE(%) SP(%) MCC
40% Test Set SIMCA 72 68 76 -
  RP 69 64 74 -
  SFGA 75.5 70 81 -
  InChI-NGN 63.2 62.1 64.6 0.265
Leave-20%-Out SIMCA 71.5±11.0 73±10 70±12 -
  RP 65.5±12 68±12 65±12 -
  SFGA 68.5±12 69±11 68±13 -
  InChI-NGN 69.9±1.98 73.4±1.87 65.3±2.29 0.387±0.041