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How can I calculate a score per binding site residue?


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. Please note that GoldMine has been superseded by the development of GOLD in the CSD Python API and is no longer supported.