Table 5. Performance of top 5 binary classification models of LP for the external validation set.

Model a	AUC	CA	SP	SE
Est_CT	0.82	0.81	0.89	0.74
AP2D_KNN	0.76	0.79	0.89	0.71
KR_CT	0.77	0.76	0.89	0.65
AP2D_RF	0.74	0.76	0.78	0.74
Graph_NB	0.76	0.74	0.82	0.68

^aAP2D: AP2D fingerprint, Est: estate fingerprint, Ext: extended fingerprint, FP: fingerprint, Graph: graphonly fingerprint, KR: Klekota-Roth fingerprint, Maccs: MACCS fingerprint, Pub: PubChem fingerprint, Sub: substructure fingerprint; ANN: artificial neural network, CT: classification tree, kNN: k-nearest neighbor, NB: naïve bayes, RF: random forest, SVM: support vector machine.