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Table 4 External validation results

From: Predicting liver cytosol stability of small molecules

Descriptor Method AUC-ROC BACC Sensitivity Specificity
MOE BayesNet 0.62 0.60 0.75 0.45
RF 0.73 0.64 0.63 0.66
SVM—MU 0.51 0.56 0.35 0.86
RDKit BayesNet 0.56 0.57 0.50 0.64
RF—MU 0.68 0.61 0.71 0.52
SVM—MU 0.62 0.54 0.15 0.94
QNA BayesNet 0.63 0.62 0.63 0.60
RF—DU 0.50 0.58 0.25 0.89
SVM—MU 0.60 0.57 0.63 0.52
Graphs GCNN 0.48 0.53 0.38 0.68