Table 6. Consensus Models RMSEs Developed Using High Quality Sets.
data set | Bergström | Bradley | OCHEM | Enamine |
---|---|---|---|---|
Bergström | 39 ± 2 (35)a | 103 ± 1 (49) | 71 ± 1 (47.1) | 54.9 ± 0.3 (47.5) |
Bradley | 38 ± 2 (35) | 34.6 ± 0.6 (36.8) | 44.6 ± 0.4 (40.3) | 43 ± 0.3 (37.4) |
OCHEM | 34 ± 1 (31) | 33.9 ± 0.6 (33.1) | 39.2 ± 0.3 (34.8) | 40.1 ± 0.3 (34.6) |
Values in parentheses are for compounds with experimental MP values in the [50; 250]°C drug-like interval.