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. Author manuscript; available in PMC: 2023 Feb 7.
Published in final edited form as: Mol Pharm. 2021 Dec 29;19(2):674–689. doi: 10.1021/acs.molpharmaceut.1c00791

Table 1.

Validation statistics of a 20% leave-out set for RCB Mtb models at various activity thresholds.

Mtb inhibition (RCB, MIC); 100 nM Threshold
112 (Active) / 1091 (Inactive)
AUC F1-Score Precision Recall Accuracy Specificity Cohen’s Kappa MCC
DL 0.987 0.737 0.875 0.636 0.958 0.991 0.715 0.725
ADA 0.972 0.700 0.778 0.636 0.950 0.982 0.673 0.677
BNB 0.963 0.816 0.741 0.909 0.962 0.968 0.796 0.801
KNN 0.938 0.744 0.762 0.727 0.954 0.977 0.719 0.719
LREG 0.990 0.837 0.857 0.818 0.971 0.986 0.821 0.821
RF 0.977 0.792 0.677 0.955 0.954 0.954 0.767 0.782
SVC 0.990 0.809 0.760 0.864 0.962 0.972 0.788 0.790
XGB 0.980 0.791 0.810 0.773 0.962 0.982 0.770 0.770
Mtb inhibition (RCB, MIC); 1 μM Threshold
190 (Active) / 1003 (Inactive)
AUC F1-Score Precision Recall Accuracy Specificity Cohen’s Kappa MCC
DL 0.966 0.769 0.750 0.789 0.925 0.950 0.724 0.725
ADA 0.958 0.746 0.862 0.658 0.929 0.980 0.706 0.714
BNB 0.949 0.750 0.714 0.789 0.916 0.940 0.700 0.701
KNN 0.954 0.762 0.696 0.842 0.916 0.930 0.712 0.716
LREG 0.963 0.775 0.738 0.816 0.925 0.945 0.730 0.731
RF 0.972 0.821 0.800 0.842 0.941 0.960 0.786 0.786
SVC 0.969 0.829 0.773 0.895 0.941 0.950 0.794 0.797
XGB 0.952 0.722 0.765 0.684 0.916 0.960 0.673 0.675
Mtb inhibition (RCB, MIC); 10 μM Threshold
309 (Active) / 884 (Inactive)
AUC F1-Score Precision Recall Accuracy Specificity Cohen’s Kappa MCC
DL 0.920 0.735 0.782 0.694 0.870 0.932 0.650 0.652
ADA 0.868 0.615 0.762 0.516 0.833 0.944 0.513 0.529
BNB 0.901 0.699 0.705 0.694 0.845 0.898 0.595 0.595
KNN 0.918 0.774 0.707 0.855 0.870 0.876 0.684 0.690
LREG 0.919 0.729 0.768 0.694 0.866 0.927 0.640 0.642
RF 0.928 0.762 0.750 0.774 0.874 0.910 0.677 0.677
SVC 0.925 0.758 0.758 0.758 0.874 0.915 0.673 0.673
XGB 0.920 0.740 0.723 0.758 0.862 0.898 0.646 0.647