Knowledge Base

Article ID: 584 - Last Modified:

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

Back to Search Results

Was this information helpful?

What can we do to improve this information?


To ask a question or get help, please submit a support ticket or email us at help@schrodinger.com.
Knowledge Base Search

Type the words or phrases on which you would like to search, or click here to view a list of all
Knowledge Base articles