Table 5. Number of substances covered, (% of screened REACH substances), number of predicted actives (% of covered) and number of predicted inactives (% of covered) from predicting the REACH set of 80,086 substances.
Coverage (%) | POS_IN (%) | NEG_IN (%) | |
---|---|---|---|
QSAR2:1 | 33,013 (41.2) | 2,842 (8.6) | 30,171 (91.4) |
QSAR3:1 | 43,328 (54.1) | 1,659 (3.8) | 41,669 (96.2) |
QSAR4:1 | 50,136 (62.6) | 1,477 (2.9) | 48,659 (97.1) |
QSAR4:1- R | 43,994 (54.9) | 2,952 (6.7) | 41,042 (93.3) |
Rational-final | 50,561 (63.1) | 1,256 (2.5) | 49,305 (97.5) |
Random-final | 45,557 (56.9) | 3,214 (7.1) | 42,343 (92.9) |