AutoLigand Fill of HIV Protease
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Uploaded by dallakyan on Oct 28, 2008
Shows AutoLigand flood-fill in progress. Created with MGLTools.Please visit http://mgltools.scripps.edu and http://www.scripps.edu/~rharris to learn about MGLTools and AutoLigand respectively.
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Is it a kind of blind docking or maybe a de novo design programm?
juantorres27 2 years ago
It's more like de novo design program. If you are doing blind docking you can use it to find the active site. If you already know the active site, AutoLigand can predict what kind of atoms would give you the best binding energy based on precomputed AutoGird maps.
dallakyan 2 years ago