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Table 4 Comparison of testing phase results between different sampling approaches

From: Prediction of activity and selectivity profiles of human Carbonic Anhydrase inhibitors using machine learning classification models

Isoform

Flexible threshold method

Fixed threshold method

Accuracy (Max)

MCC (Max)

Accuracy (Max)

MCC (Max)

hCA II

0.86 ± 0.08

0.74 ± 0.15

0.73 ± 0.10

0.45 ± 0.17

hCA IX

0.80 ± 0.10

0.62 ± 0.18

0.73 ± 0.07

0.41 ± 0.18

hCA XII

0.81 ± 0.08

0.92 ± 0.03

0.82 ± 0.15

0.47 ± 0.16

  1. The “flexible threshold method” refers to the sampling method proposed in this work. The “fixed threshold method” refers to the traditional method of sampling the active vs inactive class by choosing fixed bioactivity thresholds (in this case, activity < 20 nM (active class) or ≥ 100 nM (inactive class)
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Journal of Cheminformatics

ISSN: 1758-2946

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