Table 5.
Conditions used for calculating the number of tp, tn, fp, and fn cases for five scenarios. Here, A corresponds to the value of calculated change of the binding free energy (ΔΔΔGcalc), while B for experimentally determined change of the binding free energy (ΔΔΔGexp).
| ROC Parameters | Scenario 1 | Scenario 2 | Scenario 3 | Scenario 4 | Scenario 5 |
|---|---|---|---|---|---|
| tp | A ≥ x, B ≥ x, sign(A) = sign(B) | A ≥ y, B ≥ y, sign(A) = sign(B) | A ≥ x, B ≥ y, sign(A) = sign(B) | A ≥ x, B ≥ y, sign(A) = sign(B) | A ≥ y, B ≥ x, sign(A) = sign(B) |
| tn | A < x, B < x | A < x, B < x | A < y, B < x | A < z, B < y | A < y, B < z |
| fp | A ≥ x, B < x | A ≥ y, B < x | A ≥ y, B < x | A ≥ x, B < y | A ≥ y, B < z |
| fn | A < x, B ≥ x | A < x, B ≥ y | A < x, B ≥ y | A < z, B ≥ y | A < y, B ≥ x |
| example | 0.5 | 0.5–1 | 0.5/1.5 | 0.5/1/1.5 (ef) | 0.5/1/1.5 (cf) |
| parameter values | x = 0.5 | x = 0.5, y = 1 | x = 0.5, y = 1 | x = 0.5, y = 1, z = 1.5 | x = 0.5, y = 1, z = 1.5 |