GSK has somewhat famously conducted and published an evaluation of docking programs.  In that publication, we argued that in general docking programs can find well-docked poses but cannot reliably score those poses, can for at least some protein targets identify actives in a virtual screen but can not a priori be expected to do so for any new protein targets, and cannot rank order molecules by potency.  And yet, I continue to assert that docking is a technology that can have impact in structure-based lead optimization.  This talk will discuss that apparent paradox and will discuss the role of expertise in maximizing the utility of less-than-perfect computational tools.

Docking: This might be heaven or this might be…

243rd National Meeting (2012)

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