Solution

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".

To aggregate these scores on a per residue basis you will need to create a GoldMine from your docking results.

See the GOLD and GoldMine user manuals for more details.


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