Table 1 Prediction performance on the test set for all four combinations of enzyme and small molecule representations

From: A general model to predict small molecule substrates of enzymes based on machine and deep learning

 

ROC-AUC score

Accuracy

MCC

ESM-1b+ECFP

0.937

87.2%

0.69

ESM-1bts+ECFP

0.950

90.5%

0.75

ESM-1b+GNN

0.940

88.8%

0.72

ESM-1bts+GNN

0.956

91.5%

0.78

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