Table 3.
Comparison of Morgan, SEF, SHED and hybrid descriptors in random forest regression-based models
| Dataset (Target ID) | Target variable | Morgan (MAE) | SEF (MAE) | SHED (MAE) | SEF + Morgan (MAE) | SEF + SHED (MAE) |
|---|---|---|---|---|---|---|
| CHEMBL 3713062a | BEI | 4.75 ± 0.01 | 2.92 ± 0.03 | 4.51 ± 0.02 | 2.36 ± 0.02 | 2.92 ± 0.03 |
| CHEMBL 204 | BEI | 4.60 ± 0.05 | 3.65 ± 0.03 | 7.10 ± 0.05 | 3.23 ± 0.00 | 3.60 ± 0.00 |
| CHEMBL 2842 | BEI | 4.10 ± 0.02 | 3.61 ± 0.00 | 8.35 ± 0.05 | 3.13 ± 0.01 | 3.60 ± 0.01 |
| CHEMBL 274 | BEI | 2.20 ± 0.04 | 2.10 ± 0.01 | 3.85 ± 0.01 | 1.85 ± 0.00 | 2.10 ± 0.00 |
| CHEMBL 5023b | logP | 0.51 ± 0.00 | 0.43 ± 0.01 | 0.63 ± 0.01 | 0.43 ± 0.00 | 0.40 ± 0.00 |
(i) aThe scaling factor of MAE was 105, bthe scaling factor was 1 and for the rest of the Target IDs the scaling factor was 103 and (ii) bMAE with the kNN-based model was 0.50