Fig. 3

Indicators for optimal cutoff value of ddE. Black line represents Youden’s index and blue line represents distance between the left upper corner, 100% true positive rate and 0% false positive rate, and plots on the ROC curve. Youden’s index became plateau exceeding 0.48 at a range from -5.64 to -2.75 kcal/mol cutoff values and the biggest at -4.86 kcal/mol. The distance were less than 0.38 from -5.64 to -1.87 kcal/mol cutoff values and became the shortest at -4.86 kcal/mol