Table 2. Number of Pairs of Transformations, MUE, and rp for TIES Predictions with Ligands Pairs Categorized Based on the Range of Experimental ΔΔG Valuesa.
| all |
|ΔΔΔG| < 1 |
|||||
|---|---|---|---|---|---|---|
| |ΔΔGexp| | no. of pairs | MUE | rp | no. of pairs | MUE | rp |
| < 1 | 300 | 0.92(0.04) | 0.35(0.05) | 195 | 0.49(0.02) | 0.64(0.04) |
| ≥ 1 and < 2 | 145 | 1.13(0.08) | 0.65(0.04) | 80 | 0.51(0.03) | 0.92(0.01) |
| ≥ 2 and < 3 | 38 | 1.48(0.20) | 0.64(0.11) | 16 | 0.41(0.06) | 0.98(0.01) |
| ≥ 3 | 20 | 1.47(0.22) | 0.85(0.08) | 5 | 0.22(0.11) | 0.99(0.01) |
| total | 503 | 1.04(0.04) | 0.58(0.03) | 296 | 0.48(0.02) | 0.89(0.01) |
a
|ΔΔΔG| denotes the absolute difference between experimental and calculated ΔΔG values. Standard errors are included in parentheses. All values are in kcal/mol.