Table 3.
EF5% and EF10% obtained with Flexi-pharma over the test set using a threshold value of 0.7%, 3 MD replicas of 10 ns long, 100 equidistant frames and bootstrapping to calculate the average EFs. For reference, in the last four lines, we show the EFs for the systems from the training set
| System | EF5 | EF10 |
|---|---|---|
| KITH | 6.6 | 5.0 |
| FABP4 | 4.5 | 3.1 |
| PA2GA | 0.2 | 0.5 |
| NRAM | 7.6 | 6.0 |
| FA7 | 8.2 | 6.6 |
| HSP90a | 2.3 | 2.2 |
| AMPC | 2.1 | 2.6 |
| FKB1A | 3.7 | 2.2 |
| ITAL | 3.0 | 2.3 |
| HXK4 | 1.2 | 1.2 |
| TRY | 1.7 | 1.6 |
| ACE | 1.6 | 1.5 |
| HIV | 1.4 | 1.3 |
| PARP1 | 1.7 | 1.5 |
| KIT | 2.3 | 2.0 |
| LCK | 3.8 | 2.9 |
| CDK2 | 3.1 | 2.3 |
| ER | 2.9 | 2.8 |
| COX | 2.3 | 1.8 |
| GAR | 2.6 | 1.9 |