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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.
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BMC Bioinformatics

ISSN: 1471-2105

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