Sensitivity and specificity of the previously used cut-off value of 0.80 and the new cut-off value of 0.78 after 24 h and 48 h of incubation. Sensitivity was calculated as the ratio of flagged class B compounds (true positives) and the sum of flagged class B compounds and unflagged class B compounds (false negatives). Specificity was calculated as the ratio of unflagged class C compounds (true negatives) and the sum of unflagged class C compounds and flagged class A and C compounds (false positives).