Skip to main content

Table 2 Results from PCA models on the PDB and DrugBank dataset.

From: A chemogenomics view on protein-ligand spaces

Descriptor set #descriptors R 2 X Q 2 #components
Protein 147 0.695 0.554 10
Ligand 35 0.798 0.729 4
Ligand + Protein 182 0.638 0.552 10
  1. This table contains the results obtained from a principal component analysis on the dataset, described by protein or ligand descriptors in isolation, and by the combination of protein and ligand descriptors. The number of descriptors (#descriptors) is displayed along with the fraction of explained (R2X) and predicted (Q2) variation captured by the components (#components).