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Table 2 Performance comparisons on the independent CASF-2013 and Astex Diverse sets

From: Multi-PLI: interpretable multi‐task deep learning model for unifying protein–ligand interaction datasets

Independent set

Method

RMSE

R

SD

CASF-2013

X-Score

–

0.61

1.78

 

Pafnucy

1.62

0.70

1.61

 

Single-task on PDBbind

1.64

0.68

1.65

 

Multi-task

1.80

0.62

1.79

Astex Diverse

X-Score

1.55

0.52

1.48

 

Pafnucy

1.43

0.57

1.43

 

Single-task on PDBbind

1.38

0.64

1.33

 

Multi-task

1.43

0.61

1.37

  1. The results of X-Score and Pafnucy are derived from [11, 21]
  2. Best values are higlhlighted in bold
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Journal of Cheminformatics

ISSN: 1758-2946

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