From: Prediction and mechanistic analysis of drug-induced liver injury (DILI) based on chemical structure
Model algorithm | Number of Compounds | CV scheme | CV Balanced accuracy | CV Sensitivity | External test set Balanced accuracy | External test set Sensitivity | References |
---|---|---|---|---|---|---|---|
RF | 996 (541+/455-) | 10-fold, random splits | 0.645 | 0.680 | 0.588 | 0.536 | Kotsampasakou et al. (2017) [9] |
SVM | 1317 (571+/407-) | 5-fold, splitting scheme unknown | 0.767 | 0.948 | 0.597 | 0.848 | Zhang et al. (2016) [10] |
Ensemble of RF and SVM models (5 total) | 1241 (683+/558-) | 5-fold, splitting scheme unknown | 0.701 | 0.799 | 0.719 | 0.909 | Ai et al. (2018) [7] |
Ensemble of eight different algorithms derived models (8 total) | 1254 (636+/618-) | 10-fold, splitting scheme unknown | 0.783 | 0.818 | 0.716 | 0.773 | He et al. (2019) [8] |
SVM | 401 (174+/227-) | 5-fold, Tanimoto similarity based GroupKFold | 0.714 ± 0.06 | 0.697 ± 0.08 | 0.759 ± 0.03 | 0.724 ± 0.08 | Present study |