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 |
- 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).