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Table 6 The ablation experimental result on the PDBbind2013 test set

From: DeepTGIN: a novel hybrid multimodal approach using transformers and graph isomorphism networks for protein-ligand binding affinity prediction

Models

R(\(\uparrow\))

RMSE(\(\downarrow\))

MAE(\(\downarrow\))

SD(\(\downarrow\))

CI(\(\uparrow\))

\(\hbox {DeepTGIN}_{without\_pocket}\)

0.641

1.733

1.387

1.726

0.641

\(\hbox {DeepTGIN}_{without\_ligand}\)

0.686

1.653

1.349

1.635

0.748

\(\hbox {DeepTGIN}_{cnn}\)

0.700

1.610

1.304

1.605

0.748

\(\hbox {DeepTGIN}_{lstm}\)

0.674

1.670

1.312

1.661

0.737

DeepTGIN

0.787

1.388

1.123

1.386

0.792

  1. \(\uparrow\) indicates that larger values indicate better performance, while \(\downarrow\) indicates that smaller values indicate better performance
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Journal of Cheminformatics

ISSN: 1758-2946

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