Table 5.
Value of quantitative structure-activity relationship findings in improving the prediction of estrogen receptor binding (left) and androgen receptor binding (right).
| Findings | Estrogen receptor | Androgen receptor | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ToxCast™ (all) cells | ToxCast™ (in-domain) cells | ToxCast™ (all) cells | ToxCast™ (in-domain) cells | |||||||||
| Human | Bovine | Mouse | Human | Bovine | Mouse | Human | Chimp | Rat | Human | Chimp | Rat | |
| Abbreviations: Chimp, chimpanzee; QSAR, quantitative structure-activity relationship. | ||||||||||||
| Probability of positive in ToxCast™ data set (%) | 6.7 | 3.5 | 5.6 | 12 | 7.4 | 9 | 7 | 10 | 6 | 18 | 19 | 12 |
| Probability of positive if QSAR is positive (%) | 41 | 28 | 30 | 51 | 36 | 36 | 25 | 26 | 17 | 52 | 44 | 33 |
| Probability of negative in ToxCast™ data set (%) | 93.3 | 96.5 | 94.4 | 88 | 92.6 | 91 | 93 | 80 | 94 | 82 | 81 | 88 |
| Probability of negative if QSAR is negative (%) | 96 | 98 | 96 | 96 | 99 | 97 | 95 | 92 | 95 | 99 | 100 | 99 |