Table 5. Validation of Models Using the UCB2 Data Set.
| training data
set |
UCB2 data set |
|||||
|---|---|---|---|---|---|---|
| training data set/model | PPV10% | ENR10% | PPV10% | ENR10% | PPV100% | ENR100% |
| Enamine/RF | 99 | 5.3 | 97.9 | 2.3 | 96.1 | 1.5 |
| Enamine/J48 | 99.2 | 7.6 | 98.2 | 2.8 | 95.8 | 1.4 |
| Enamine/ASNN | 99.4 | 8.8 | 98.4 | 3.2 | 96.6 | 1.7 |
| UCB1/RF | 99.5 | 3.4 | 99.1 | 5.9 | 97.6 | 2.4 |
| UCB1/J48 | 99.5 | 3.4 | 98.9 | 4.8 | 96.8 | 1.8 |
| UCB1/ASNN | 99.4 | 2.9 | 98.4 | 3.2 | 97.4 | 2.2 |
| Enamine + UCB1/RF | 99.5 | 10 | 99.2 | 7 | 97.1 | 2 |
| Enamine + UCB1/J48 | 99.4 | 7.8 | 99.2 | 7 | 96.7 | 1.8 |
| Enamine + UCB1/ASNN | 99.4 | 5.2 | 98.5 | 3.8 | 97.4 | 2.2 |