[Dock-fans] Accessing and applying DOCK6 Scoring Functions
sbrozell at scripps.edu
Thu Jan 22 15:20:32 PST 2009
On Mon, 12 Jan 2009, alexander Zawaira wrote:
> My name is Alexander Zawaira and I am post-doc researcher based at the University of Cape Town, South Africa.
> I have started a small project in which I seek to establish the ability of various scoring functions to rank a small set of anti-cancer drugs according to their inhibitory potency against EGFR kinase. The scoring functions of DOCK6 are an item I am interested-in.
> I am interested in applying only the scoring functions that come with DOCK6. I wish to apply the scoring function onto X-ray structures of EGFR Kinase bound to small molecule inhibitors. Hence, in this application I do NOT wish to perform any actual docking as experimentally determined structures of complexes exist.
> (a) What are the commands that would allow me to use these scoring functions directly and and (b) what are the file input formats?
Rescoring is an intended function of DOCK.
There are example inputs for rescoring in the test suite, eg,
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