How can I get contributions to the GlideScore from particular receptor atoms or residues?

This is not possible, in general. Many of the terms in the GlideScore are not pairwise-decomposable (e.g., hydrophobic enclosure) or are ligand-based (e.g., rotatable bond penalty), so there isn't a straightforward way to assign GlideScore contributions to particular atoms or receptor residues.

However, there are several options for getting this type of information. First, you can choose the option "Write per-residue interaction scores" on the Output tab of the Ligand Docking panel. This adds per-residue score properties to each output pose for the pairwise interaction types (electrostatic, van der Waals, H-bond).

Second, with the Component Interactions script from the Script Center (in the Molecular Mechanics section), you can generate interaction energies via MacroModel for various atom subsets (e.g., the ligand and nearby receptor residues).

Third, if you have an XP Descriptors license and run a Glide XP docking job with descriptors, you can use the XP Atom Energies script from the Script Center to create total per-atom scores for the XP descriptor terms. This command-line script takes advantage of the fact that the particular receptor atoms involved in an XP descriptor interaction are identified by Glide for visualization, so the score can be distributed among them. Note that the resulting XP atomScore properties include contributions only from the visualizable XP descriptor scores.

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