Table 1 BindingDB training data for DeepPurpose

From: Improving the generalizability of protein-ligand binding predictions with AI-Bind

Node type

Has only positive annotations

Has only negative annotations

Has both annotations

Total node count

Ligand

3084

6539

793

10,416

Protein

168

556

667

1391

  1. Most ligands and proteins in DeepPurpose training data have either binding or non-binding annotations, which creates imbalance in the degree ratio (see Equation (1)).
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