Table 2. ΔΔG RHFE-Statistics Summary of Estimate Errors and Correlation Metrics to Experiment103 for Each Mapping Method and Network Typea.
| radial |
MST |
|||||
|---|---|---|---|---|---|---|
| network layout approach | Kartograf | 2D Lomap | 3D Lomap | Kartograf | 2D Lomap | 3D Lomap |
| RMSE (kcal/mol) | 1.21 ± 0.21 | 1.22 ± 0.22 | 1.20 ± 0.21 | 1.12 ± 0.14 | 1.06 ± 0.17 | 1.28 ± 0.18 |
| MUE (kcal/mol) | 1.00 ± 0.19 | 1.00 ± 0.20 | 1.00 ± 0.19 | 0.97 ± 0.16 | 0.92 ± 0.15 | 1.13 ± 0.17 |
| ρPears | 0.91 ± 0.05 | 0.91 ± 0.05 | 0.92 ± 0.05 | 0.95 ± 0.03 | 0.95 ± 0.03 | 0.92 ± 0.05 |
| τKendall | 0.81 ± 0.10 | 0.76 ± 0.12 | 0.77 ± 0.12 | 0.80 ± 0.13 | 0.82 ± 0.13 | 0.76 ± 0.13 |
a
Errors in statistical estimates are calculated via bootstrap resampling.