Table II.
Comparing the half-life Bayesian models, in terms of the enrichment factors for the compounds in the full % compound left validation set that received the top Bayesian scores.
| Half-Life Bayesian | # of True Positives in Top-Scoring Compounds a | % of True Positives in Top-Scoring 30 or 50 Compounds | Enrichment Factor vs. Random b |
|---|---|---|---|
| Full t1/2 with 9 | 21/30 33/50 (or 32/50) |
70.0% 66.0% (or 64.0%) |
3.66 3.46 (or 3.35) |
| Pruned t1/2 with 9 | 20/30 31/50 (still 31/50) |
66.7% 62.0% (still 62.0%) |
3.49 3.25 (still 3.25) |
| Full t1/2 with 1 | 24/30 41/50 (still 41/50) |
80.0% 82.0% (still 82.0%) |
4.19 4.29 (still 4.29) |
| Pruned t1/2 with 1 | 24/30 38/50 (still 38/50) |
80.0% 76.0% (still 76.0%) |
4.19 3.98 (still 3.98) |
Notes:
Eight or nine compounds were present in the pruned and full half-life sets, respectively, and the full percent compound left set. Only one of these duplicate compounds was present in the 50 compounds from the percent compound left set that received the top half-life Bayesian scores. If that duplicate compound is removed, then the compound with the 51st top score becomes the last member of the top 50. The values in parentheses reflect how removing the duplicate affects the stability hit rates and enrichment factors for these different Bayesian models.
The Enrichment Factors were calculated by dividing the % of true positives in the top-scoring compounds by 19.1%. Since 19.1% of the compounds in the full % compound left set were stable, this value reflects the random chance of selecting a stable compound from that set. An Enrichment Factor of 1 represents no improvement over random chance.