Evaluation of the utility of data-dependent molecular property associations applied to enhance preclinical predictivity of human Vd
Data-Dependent Prediction Method | Number of Predicted Inlier/Outlier/Not Predicted | Total Number (%) of Correct Predictions | Number (%) of Predicted Inliers Correctly Predicted | Number (%) of Predicted Outliers Correctly Predicted | Overall MAE (%) | MAE for Predicted Inliers (%) | MAE for Predicted Outliers (%) |
|---|---|---|---|---|---|---|---|
| l/kg | |||||||
| Qualitative (Class) Rat | 8/6/7 | 8 (57.1) | 4 (50.0) | 4 (66.7) | 5.63 (54.8) | 6.37 (47.0) | 10.3 (67.1) |
| Qualitative (Class) Dog | 11/0/10 | 8 (72.7) | 8 (72.7) | N.A. | 7.76 (75.7) | 14.2 (77.3) | N.A. |
| Qualitative (Class) Monkey | 9/0/12 | 7 (77.8) | 7 (77.8) | N.A. | 9.62 (93.8) | 1.13 (55.0) | N.A. |
| Quantitative (2-fold) Rat | 0/9/12 | 3 (33.3) | N.A. | 3 (33.3) | 5.63 (54.8) | N.A. | 8.99 (44.5) |
| Quantitative (2-fold) Dog | 0/11/10 | 5 (45.5) | N.A. | 5 (45.5) | 7.76 (75.7) | N.A. | 14.2 (77.3) |
| Quantitative (2-fold) Monkey | 9/0/12 | 8 (88.9) | 8 (88.9) | N.A. | 9.62 (93.8) | 1.13 (55.0) | N.A. |