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Table 3 Overall predictivity of the linear models produced for CS1

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

Classificationa FS-LDA SFS-LDA
Strd Tse Vdf Strd Tse Vdf
TP 332 77 110 333 77 110
TN 102 32 36 106 33 36
FP 9 3 8 5 2 8
FN 9 2 6 8 2 6
Sn (%) 91.89 91.43 81.82 95.49 94.29 81.82
Sp (%) 97.36 97.47 94.83 97.65 97.47 94.83
Acc (%) 96.02 95.61 91.25 97.12 96.49 91.25
F1 score (%) 97.36 96.85 94.02 98.08 97.47 94.02
MCCb 0.892 0.896 0.778 0.923 0.917 0.778
AUROCc 0.946 0.944 0.883 0.966 0.959 0.883
  1. The most significant results are highlighted in bold
  2. aTP: True positive, TN: True negative, FP: False positive, FN: False negative, Sn: Sensitivity, Sp: Specificity, Acc: Accuracy.
  3. bMatthews correlation coefficient.
  4. cScore for the area under the receiver operating characteristic curve.
  5. dSub-training set.
  6. eTest set.
  7. fValidation set
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Journal of Cheminformatics

ISSN: 1758-2946

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