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Table 7 A summary of the performance on the DHFR 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 75.5 74 71 -
  RP 65 57 73 -
  SFGA 68.5 71 66 -
  InChI-NGN 73.2 73.1 100.0 0.029
Leave-20%-Out SIMCA 63.5±9.5 57±10 70±9 -
  RP 61±12 57±12 65±12 -
  SFGA 64.5±10.5 65±11.0 64±10.0 -
  InChI-NGN 74.8±1.63 70.3±2.44 77.5±1.72 0.471±0.035