Article ID: 584 - Last Modified: May 13, 2011
The Astex Diverse Set published in 2007 (J.Med.Chem, 50, 726-41) is intended for the validation of docking software. Can I assume that most of its complexes are used in the parametrization of Glide?
The set of complexes used to parametrize and validate Glide in self-docking was derived using a few databases (e.g., PDBbind) with rules to eliminate uninteresting complexes. This work was originally performed several years before the Astex diverse set was published.
There is likely considerable overlap between the Astex set and the Glide set, though we have not investigated this. Our docking accuracy suite is nearly twice the size of the Astex database, in terms of the number of complexes.
Keywords: Astex Diverse Set, Glide parametrization
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