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Table 6 Performance of various AGL-EAT-Score models on CatS data set

From: The algebraic extended atom-type graph-based model for precise ligand–receptor binding affinity prediction

Model

RMSE

MAE

SD

Kendall’s \(\tau \)

Spearman’s \(\rho \)

\(\text {AGL-EAT}_{\Phi _E,5.5, 2.0}^{\textrm{Adj}}\)

0.41

0.31

0.26

0.539

0.729

\(\text {AGL-EAT}_{\Phi _E,4.5, 2.0}^{\textrm{Lap}}\)

0.40

0.31

0.25

0.552

0.742

  1. Error metrics are in pKd unit