Table 2.
List of the used datasets and comparison of descriptors in MLP-based deep neural network models
| Dataset (Target ID) | Target variable | Sample size | kNN (MAE) | Morgan (MAE) | SEF (MAE) | SHED(MAE) | Source/reference |
|---|---|---|---|---|---|---|---|
| CHEMBL 3713062a | BEI | 3382 | 6.47 | 5.00 ± 0.13 | 3.70 ± 0.15 | 10.74 ± 0.48 | EMBL-EBI |
| CHEMBL 204 | BEI | 1777 | 4.20 | 5.03 ± 0.20 | 4.23 ± 0.05 | 10.41 ± 0.30 | EMBL-EBI |
| CHEMBL 2842 | BEI | 4164 | 4.90 | 4.50 ± 0.14 | 4.07 ± 0.08 | 9.76 ± 0.24 | EMBL-EBI |
| CHEMBL 274 | BEI | 1950 | 2.64 | 3.54 ± 0.24 | 2.90 ± 0.05 | 4.95 ± 0.02 | EMBL-EBI |
| CHEMBL 3974 | BEI | 725 | 3.80 | 5.00 ± 0.35 | 3.52 ± 0.11 | 9.23 ± 0.03 | EMBL-EBI |
| CHEMBL 2820 | BEI | 663 | 2.70 | 3.33 ± 0.25 | 2.92 ± 0.11 | 4.58 ± 0.13 | EMBL-EBI |
| CHEMBL 2815 | BEI | 3182 | 3.90 | 4.21 ± 0.21 | 3.84 ± 0.07 | 7.25 ± 0.02 | EMBL-EBI |
| CHEMBL 4691 | pCheMBL | 859 | 2.25 | 2.14 ± 0.08 | 1.94 ± 0.03 | 2.70 ± 0.02 | EMBL-EBI |
aThe scaling factor of MAE was 105 and for the rest of the Target IDs the scaling factor was 103