How can I calculate a score per binding site residue?

Modified on Tue, 4 Nov at 10:56 AM

It is possible to save scores on a per atom basis whilst docking with GOLD.

This can be done by setting the 'per_atom_scores' keyword in the GOLD configuration file to 1. This can also be selected in the GOLD Setup GUI: under Global Options, select Output Options, go to the Information in File tab and put a tick in the box labelled "Save per atom scores".

You can utilise the CSD Python API to aggregate these scores on a per residue basis.