Research Article
Machine-Learning Prediction of Oral Drug-Induced Liver Injury (DILI) via Multiple Features and Endpoints
Table 1
Paired
-test results of AUC values during 10-fold cross-validations with or without using protein-binding features.
| | | Logistic regression | Random forest | | Database | Features | | | | |
| | DrugDex | ECFP6 fingerprints | -3.51 | 1.96-03 | -2.48 | 1.80-02 | | PubChem fingerprints | -3.09 | 5.38-03 | -2.56 | 1.48-02 | | Standard fingerprints | -3.32 | 2.86-03 | -2.26 | 2.94-02 | | Constitutional descriptors | -2.12 | 4.35-02 | -2.96 | 5.41-03 | | Electronic descriptors | -4.44 | 1.14-04 | -6.10 | 7.04-07 | | Geometrical descriptors | -5.75 | 4.22-06 | -8.30 | 6.47-10 | | Hybrid descriptors | -3.50 | 1.90-03 | -8.79 | 5.96-10 | | Topological descriptors | -2.35 | 2.43-02 | -1.93 | 6.11-02 | | All fingerprints | -2.34 | 2.68-02 | -1.94 | 5.95-02 | | All descriptors | -2.63 | 1.29-02 | -2.48 | 1.78-02 | | All combined | -10.25 | 2.76-21 | -10.56 | 3.79-23 |
| | DrugPoints | ECFP6 fingerprints | -2.06 | 5.60-02 | -2.99 | 8.91-03 | | PubChem fingerprints | -3.26 | 9.78-03 | 0.10 | 9.19-01 | | Standard fingerprints | -2.66 | 2.10-02 | -2.49 | 2.51-02 | | Constitutional descriptors | -3.20 | 4.97-03 | -2.18 | 4.28-02 | | Electronic descriptors | -3.31 | 5.00-03 | -3.51 | 2.98-03 | | Geometrical descriptors | -5.42 | 4.06-05 | -5.21 | 6.70-05 | | Hybrid descriptors | -4.80 | 9.79-04 | -2.31 | 3.55-02 | | Topological descriptors | -4.04 | 8.19-04 | -3.04 | 7.08-03 | | All fingerprints | -2.41 | 2.75-02 | -2.03 | 5.80-02 | | All descriptors | -4.61 | 3.56-04 | -2.35 | 3.08-02 | | All combined | -10.13 | 2.42-19 | -7.30 | 1.04-11 |
| | DailyMed | ECFP6 fingerprints | -0.79 | 4.50-01 | -0.31 | 7.62-01 | | PubChem fingerprints | -2.24 | 7.56-02 | -0.35 | 7.37-01 | | Standard fingerprints | 0.00 | 1.00+00 | -0.85 | 4.19-01 | | Constitutional descriptors | -0.94 | 3.80-01 | -1.56 | 1.53-01 | | Electronic descriptors | -1.25 | 2.58-01 | -1.65 | 1.30-01 | | Geometrical descriptors | -2.10 | 8.66-02 | -4.80 | 7.95-04 | | Hybrid descriptors | -2.81 | 3.74-02 | -1.49 | 1.79-01 | | Topological descriptors | -0.27 | 7.97-01 | -0.26 | 8.00-01 | | All fingerprints | 0.10 | 9.26-01 | -0.23 | 8.24-01 | | All descriptors | -0.90 | 3.97-01 | -0.56 | 5.87-01 | | All combined | -3.16 | 2.06-03 | -2.88 | 4.74-03 |
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For each -test, the AUC score vectors of model performance on all endpoints were paired up and compared. ; . |
