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Table 3 Nearest-neighbor-based overlap between datasets.

From: A chemogenomics view on protein-ligand spaces

Descriptor block Dataset %NN in PDB %NN in DrugBank
Protein DrugBank 20 80
Protein PDB 94 6
Ligand DrugBank 19 81
Ligand PDB 93 7
Protein-ligand DrugBank 39 61
Protein-ligand PDB 86 14
  1. This table contains the percentage nearest-neighbor (NN) in the tree PCA models based on protein descriptors, ligand descriptors and protein-ligand descriptors. The NN overlap is reported for DrugBank vs. PDB and vice versa.