Table 10 Residue node feature
From: Sequence-based drug-target affinity prediction using weighted graph neural networks
Feature name | Feature description | Dimension |
|---|---|---|
Residue type | One-hot encoding of the residue | 21 |
Residue aliphatic | Whether the residue is aliphatic | 1 |
Residue aromatic | Whether the residue is aromatic | 1 |
Residue polar | Whether the residue is polar neutral | 1 |
Residue Acidic polar | Whether the residue is acidic charged | 1 |
Residue basic polar | Whether the residue is basic charged | 1 |
Residue weight | The molecular weight of the residue | 1 |
−COOH property | Dissociation constant for the −COOH group [36] | 1 |
−NH3 property | Dissociation constant for the −NH3 group [36] | 1 |
Other groups property | Dissociation constant for any other group in the molecule [36] | 1 |
Residue isoelectric | The pH at the isoelectric point [36] | 1 |
Hydrophobicity 1 | Hydrophobicity of residue (pH = 2) [37] | 1 |
Hydrophobicity 2 | Hydrophobicity of residue (pH = 7) [37] | 1 |
All | All features of the residue | 33 |