Table 1 Twenty-fold cross-validation results for InteractionNet on the refined set of the PDBbind v2018.

From: Layer-wise relevance propagation of InteractionNet explains protein–ligand interactions at the atom level

Model

Train

Validation

Test

InteractionNet[C]

1.115 ± 0.085

1.355 ± 0.060

1.379 ± 0.057

InteractionNet[NC]

1.035 ± 0.077

1.328 ± 0.042

1.340 ± 0.044

InteractionNet[C-NC]

0.950 ± 0.032

1.313 ± 0.107

1.321 ± 0.045

PotentialNet

0.956 ± 0.105

1.307 ± 0.054

1.343 ± 0.037

  1. Root-mean-square-errors were measured for each trial and averaged (mean ± standard deviation). The best results were highlighted in boldface.
Back to article page