From: Semi-automated workflow for molecular pair analysis and QSAR-assisted transformation space expansion
 | Fivefold cross-validation | Test set | ||||||
---|---|---|---|---|---|---|---|---|
SE | SP | ACC | AUC | SE | SP | ACC | AUC | |
MACCS | ||||||||
 GB | 0.873 | 0.84 | 0.857 | 0.925 | 0.883 | 0.860 | 0.871 | 0.939 |
 RF | 0.857 | 0.803 | 0.830 | 0.902 | 0.871 | 0.809 | 0.840 | 0.915 |
 SVM | 0.836 | 0.851 | 0.843 | 0.914 | 0.846 | 0.861 | 0.854 | 0.929 |
 XGBoost | 0.874 | 0.84 | 0.857 | 0.926 | 0.880 | 0.863 | 0.872 | 0.939 |
MOE2D | ||||||||
 GB | 0.878 | 0.855 | 0.866 | 0.934 | 0.896 | 0.865 | 0.880 | 0.942 |
 RF | 0.872 | 0.844 | 0.858 | 0.925 | 0.883 | 0.839 | 0.861 | 0.935 |
 SVM | 0.883 | 0.856 | 0.869 | 0.936 | 0.854 | 0.841 | 0.848 | 0.920 |
 XGBoost | 0.883 | 0.856 | 0.869 | 0.936 | 0.887 | 0.866 | 0.877 | 0.945 |
Consensus model | 0.865 | 0.882 | 0.874 | 0.935 | 0.894 | 0.865 | 0.879 | 0.946 |