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Table 2

Results of the external validation set with the top six models of the five-fold cross-validation. HDAC1, histone deacetylase 1 inhibitors; CA, classification accuracy; SE, sensitivity; SP, specificity; AUC, area under the receiver operating characteristic curve; FP, CDK Fingerprint; Ext, CDK extended fingerprint; MACCS, MACCS keys; KR, Klekota-Roth fingerprint; SVM, support vector machine; RF, random forest.

1 FP-SVM 0.887 0.952 0.757 0.893

2 Ext-SVM 0.886 0.955 0.600 0.879

3 Ext-RF 0.818 0.997 0.075 0.879

4 FP-RF 0.825 0.991 0.137 0.886

5 MACCS-RF 0.823 0.976 0.185 0.836

6 KR-SVM 0.862 0.912 0.650 0.866

The rankings of the top six models that are based on the results of the five-fold cross validation.

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