Table 3 Comparison of empirical methods on training subsets
From: Optimized SQE atomic charges for peptides accessible via a web application
DTP_small (HBO) | CCD_gen (HBO) | |||||
|---|---|---|---|---|---|---|
Method | \({R^2}\) | \(\text {RMSD}\) | \({\text {RMSD}_{at}}\) | \({R^2}\) | \(\text {RMSD}\) | \({\text {RMSD}_{at}}\) |
EEM | 0.9728 | 0.0557 | 0.0957 | 0.9790 | 0.0599 | 0.1559 |
QEq | 0.9732 | 0.0552 | 0.0956 | 0.9793 | 0.0594 | 0.1565 |
EQeq | 0.9824 | 0.0444 | 0.1014 | 0.9839 | 0.0523 | 0.1591 |
SQE | 0.9952 | 0.0233 | 0.0394 | 0.9953 | 0.0282 | 0.0414 |
SQE+q0 | 0.9924 | 0.0290 | 0.0671 | 0.9928 | 0.0350 | 0.0804 |
SQE+qp | 0.9957 | 0.0220 | 0.0398 | 0.9962 | 0.0253 | 0.0442 |
PUB_pept (HBO) | PUB_pept (BA) | |||||
|---|---|---|---|---|---|---|
Method | \({R^2}\) | \(\text {RMSD}\) | \({\text {RMSD}_{at}}\) | \({R^2}\) | \(\text {RMSD}\) | \({\text {RMSD}_{at}}\) |
EEM | 0.9790 | 0.0672 | 0.0858 | 0.9963 | 0.0281 | 0.0527 |
QEq | 0.9792 | 0.0669 | 0.0851 | 0.9950 | 0.0327 | 0.0742 |
EQeq | 0.9831 | 0.0603 | 0.0767 | 0.9962 | 0.0285 | 0.0524 |
SQE | 0.9877 | 0.0513 | 0.0760 | 0.9958 | 0.0302 | 0.0510 |
SQE+q0 | 0.9936 | 0.0373 | 0.0536 | 0.9984 | 0.0188 | 0.0414 |
SQE+qp | 0.9968 | 0.0264 | 0.0480 | 0.9992 | 0.0133 | 0.0322 |