Table 3.
Performance of Keras/TensorFlow NN in the chemokine receptor subtype selectivity tasks.
| Training Set | Number of Datapoints | Validation Set | Number of Datapoints | Loss | Accuracy (Change) | Average Tanimoto Coefficient Training vs. Validation Set |
Mode Tanimoto Coefficient Training vs. Validation Set |
|---|---|---|---|---|---|---|---|
| CCR2 | 1995 | CCR2 | 399 | 5.406 | 0.190 | 0.139 | 0.16 |
| CCR3 | 121 | 9.621 | 0.231 (+0.041) | 0.141 | 0.16 | ||
| CXCR3 | 199 | 17.878 | 0.126 (−0.064) | 0.125 | 0.13 | ||
| CCR3 | 603 | CCR3 | 121 | 5.332 | 0.223 | 0.243 | 0.15 |
| CCR2 | 399 | 14.013 | 0.115 (−0.108) | 0.142 | 0.10 | ||
| CXCR3 | 199 | 14.853 | 0.191 (−0.032) | 0.143 | 0.13 | ||
| CXCR3 | 994 | CXCR3 | 199 | 4.727 | 0.322 | 0.198 | 0.15 |
| CCR2 | 399 | 13.681 | 0.125 (−0.197) | 0.124 | 0.13 | ||
| CCR3 | 121 | 8.029 | 0.182 (−0.140) | 0.142 | 0.13 |