Fig. 4. Boxplots of different machine learning methods and different fingerprints. AP2D: 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.