I've recently come across a fairly new computing environment for structure-based design, called Drugster. To some extent the service over-promises, because it calls itself "A comprehensive drug design, lead and structure optimization suite". To me, 'lead optimization' promises the informational underpinnings for being able to fully understand why specific compounds have proven potent toward a given endpoint, and for then systematically acting on that knowledge to recommend new compounds for synthesis and testing. In a practical sense, for me that would require tools for computationally learning and validating SAR rules (i.e., QSAR and comparable data mining techniques) plus an objective framework for characterizing the pharmacophore. Drugster does have these.
However, just because Drugster doesn't necessarily live up to its full billing, doesn't mean that it's not a potentially useful (perhaps even important) new piece of software. The technical areas that it does support (ligand and receptor structural preparation, docking, pose refinement and interaction scoring) appear to be effected in a very useful manner, and embedded in a pipeline environment that can accomplish a lot in terms of understanding the structural underpinning of a given ligand interacting with a given target. The components that it builds on (GROMACS, Dock and LigBuilder) are all powerful and well-regarded tools. Assembling the middleware necessary to provide seamless information flow between the utilities is definitely a valuable contribution.
What I can not vouch for at this point is just how user friendly it is. I have not used it much because inertia has sustained my loyalty to other comparable tools for structure preparation, refinement and docking. I would be most interested in hearing other people's comments, however.
