Journal of Cheminformatics

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

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ISSN: 1758-2946

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