Scoring Function Plug-ins
Hints and tips
In release 1.5 of DockIt, it is now possible to specify the scoring (and rescoring) functions used when the dock program is run. There are three built in functions
Each of these functions can be selected to be used as the primary scoring function or as rescoring functions. Rescoring functions are used to calculate a score for each docked conformation of a ligand without further optimization. There can be one primary scoring function (which is used in the optimization of ligand docking) and any number of rescoring functions used during a DockIt run. The selections are made in CMD.CEX. The default corresponds to the following set of parameters in CMD.CEX:
/SCORE_FUNCTION<DOCKSCORE, dockscore, score.so, DockIt Score>
To use PLP as the primary score, for example, change these parameters to
/SCORE_FUNCTION<PLPSCORE, plpscore, scoreplp.so, PLP Score>
It is possible to write new scoring functions which plug into DockIt and can be used in place of or in addition to the supplied functions.