Table 3 Quantified power of scoring functions to discriminate between peptides of different binding strength on the Dataset 3.

From: 3pHLA-score improves structure-based peptide-HLA binding affinity prediction

 

thr = 50 nM

thr = 500 nM

thr = 25,000 nM

AUROC

AUPRC

AUROC

AUPRC

AUROC

AUPRC

DOPE

1.0

1.0

0.84

0.69

1.0

0.97

3pHLA-score

0.76

0.85

0.76

0.72

0.99

0.91

Vina

0.84

0.71

0.81

0.52

0.90

0.27

Vinardo

0.85

0.73

0.78

0.49

0.87

0.23

FoldX

0.83

0.74

0.70

0.41

0.83

0.19

AutoDock4

0.73

0.63

0.63

0.35

0.82

0.17

GradDock

0.42

0.48

0.48

0.33

0.16

0.04

  1. \(^{*}\) Top 2 performing values are bolded.
  2. \(^{**}\) thr: threshold of binding affinity used to label different classes.
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