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Table 6 A summary of the performance on the Cox2 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 71 75 67 -
  RP 71 79 63 -
  SFGA 73.5 75 72 -
  InChI-NGN 65.1 62.5 68.4 0.307
Leave-20%-Out SIMCA 78±9 79±9 77±9  
  RP 69.5±12 72±12 67±12 -
  SFGA 74±9.5 76±9 72±10 -
  InChI-NGN 72.2±1.36 74.4±1.01 68.7±2.45 0.421±0.275