Table 1.
Comparison of our work with the works of Gong et al. and Shi et al.
| Parameters | Gong et al. 31 | Shi et al. 32 | Our work |
|---|---|---|---|
| Dataset strictly focusing on drug molecules (more specifically, orally active drug molecules) | No | No | Yes |
| True external set prediction | Yes | No | Yes |
| Size of the true external set | Lower (n = 71) | - | Higher (n = 111) |
| Activity cliffs analysis | No | No | Yes |
| Statistical tests (using multi-criteria decision-making approaches) for the identification of best models | No | No | Yes (by using the Sum of Ranking Differences approach) |
| The presence of conflicting data labels for the same compounds reduces the reliability of the models | Yes (e.g., Aspirin has been labelled as Nephrotoxic) | Yes (e.g., Aspirin has been labelled as Non-nephrotoxic) | No, since we developed models on the curated dataset presented by Connor et al |
| Rigorous cross-validation | Yes | Yes | Yes |