Table 2.
The number of molecules predicted as active out of 177 GSK 26 lead compounds (%) and mean closest distance (smaller is more similar) to training set. Out of the 177 GSK compounds, only a small number were in the models and were included in the table for ease of comparison.
| Mtb model (training set N) | Number of molecules predicted as active (Percent) | Mean closest distance of training set to test set | Rank by number predicted correctly | Rank by mean closest distance of training set to test set |
|---|---|---|---|---|
| MLSMR single point data (220463) | 100 (56.5) | 0.38 | 4 | 3 |
| TAACF-CB2 single point data (100100) | 102 (57.6) 2 in set | 0.46 | 3 | 5 |
| TAACF-kinase single point (23797) | 68 (38.4) 3 in set | 0.51 | 7 | 7 |
| Combined single point (344360) | 104 (58.7) 5 in set | 0.36 | 2 | 1 |
| MLSMR dose response and cytotoxicity (2273) a | 66 (37.3)* 5 in set | 0.50 | 8 | 6 |
| TAACF-CB2 dose response and cytotoxicity (1783) a | 85 (48)* 2 in set | 0.58 | 6 | 8 |
| TAACF-kinase dose response and cytotoxicity (1248) a | 33 (18.6)* 3 in set | 0.62 | 11 | 9 |
| Combined dose response and cytotoxicity (5304) a | 65 (36.7)* 10 in set | 0.46 | 9 | 5 |
| MLSMR dose response and cytotoxicity and negatives (218640) | 65 (36.7) 5 in set | 0.39 | 9 | 4 |
| TAACF-CB2 dose response and cytotoxicity and negatives (102634) | 108 (61.0) 2 in set | 0.46 | 1 | 5 |
| TAACF-kinase dose response and cytotoxicity and negatives (23737) | 36 (20.3) 3 in set | 0.51 | 10 | 7 |
| Combined dose response and cytotoxicity and negatives (345011) | 95 (53.7) 10 in test set | 0.37 | 5 | 2 |
a
Where: IC90 < 10 μg/ml (TAACF-CB2) or 10 μM and a selectivity index (SI) greater than ten were the SI is calculated from SI = CC50/IC90.