Method

RMSE

r

Precision

Recall

F1 score

MCC


SVM

1.34 ± 0.05

0.54 ± 0.03

0.62 ± 0.05

0.44 ± 0.05

0.52 ± 0.03

0.41 ± 0.04

GP

1.36

0.52

0.58

0.47

0.52

0.39

Robetta

1.52

0.47

0.52

0.47

0.49

0.35

LLSF

1.36

0.51

0.54

0.46

0.50

0.36

LLSF^{(a)}

1.45

0.44

0.54

0.42

0.47

0.34

LLSF^{(b)}

1.43

0.47

0.55

0.43

0.48

0.35

 SVM: Support Vector Machine, GP: Gaussian Processes, LLSF: Linear Least Squares Fit, LLSF^{(a)}: Linear Least Squares Fit with intermolecular sidechain van der Waals as only input, LLSF^{(b)}: Linear Least Squares Fit with intermolecular sidechain van der Waals and hydrogen bond as inputs. RMSE stands for root mean squared error, r for correlation coefficient and MCC for Matthews correlation coefficient (see Methods section for definition of the performance measures).