I would recommend giving Dave Ritchie's Hex program a go - it is blisteringly
quick. It's limited to local searches so it is best if you have a reasonable
idea where you expect the docking surface to be (mutations, NMR shift data
etc). We used it to refine solutions from searches with crosslinking
restraints. It works nicely interactively if you explore the receptor surface
by centring the search on different residues.
Best wishes
Martyn
Martyn Symmons
Department of Pathology
University of Cambridge
