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.
| Rankinga | HDAC1 | CA | SE | SP | AUC |
|---|---|---|---|---|---|
| 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 |
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