To compute pharmacophoric points for protein-ligand complexes, their interactions must be computed first.
The following is a first attempt to do so. Right now, we can find the ligands in the protein, the binding site atoms and the chemical features in both.
Description
To compute pharmacophoric points for protein-ligand complexes, their interactions must be computed first. The following is a first attempt to do so. Right now, we can find the ligands in the protein, the binding site atoms and the chemical features in both.