This module can capture and output protein-ligand interactions in the form of descriptors based on the input
conformations of protein and ligand. Thirty-five scoring functions, four interaction fingerprints and two
molecular fingerprints were embedded into the module for the characterization of protein-ligand interaction
information, and they can provide more than 10000 descriptors.
It should be noted that we have stopped external services for some software packages with copyright
issues. Even so, 19 scoring functions being able to provide 6169 descriptors are still available and the
interaction fingerprints and molecular fingerprints have no license restrictions.
Remind:
The computational speed of scoring functions implemented in DOCK (i.e. Contact, Continuous,
Grid,
Hawkins and SASA) is slow. Therefore, these scoring functions should be used with caution.
The ligands should be docked into the pocket of the receptor before being uploaded.