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Table 4 Overall predictivity of the derived RF and GB models

From: QSAR-Co-X: an open source toolkit for multitarget QSAR modelling

Classificationa RF GB
Str (fivefold CV) d Tse Vdf Str (fivefold CV)d Tse Vdf
TP 330 77 110 331 75 108
TN 98 32 36 97 32 38
FP 13 3 8 14 3 6
FN 11 2 6 10 4 8
Sn (%) 96.77 91.43 81.82 97.07 91.43 86.36
Sp (%) 88.29 97.47 94.83 87.39 94.94 93.10
Acc (%) 94.69 95.61 91.25 94.69 93.86 91.25
F1 score (%) 96.49 96.85 94.02 96.50 95.54 93.91
MCCb – 0.896 0.778 – 0.857 0.784
AUROCc – 0.944 0.883 – 0.932 0.897
  1. aTP: True positive, TN: True negative, FP: False positive, FN: False negative, Sn: Sensitivity, Sp: Specificity, Acc: Accuracy
  2. bMatthews correlation coefficient
  3. cScore of area under the receiver operating characteristic curve
  4. dSub-training set
  5. eTest set
  6. fValidation set
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Journal of Cheminformatics

ISSN: 1758-2946

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