Figure 4.

Featurization of the protein–ligand complexes based on contact numbers in protein–ligand interaction shells. (A) Definition of the “shell-like” partitioning of the protein around the ligand in the three-dimensional space; PDB ID 1A28 is used as an example here. (B) Glimpse of the features of the contact numbers. The features are presented column-wise, whereas the samples are presented row-wise; each row is the information we extracted from one protein–ligand complex, and one column contains a specific feature calculated from all samples.