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Article ID: 641 - Last Modified: June 29, 2012

Does Glide docking include a global conformation search?

In flexible docking mode, Glide performs a global search of the ligand torsional space via its conformation generator (which is similar to the ConfGen program). Since the conformation generator in Glide varies only torsions, it might be possible to enhance the sampling by docking multiple conformations of a ligand with variations in bond lengths and angles. In the Virtual Screening Workflow (on the Workflows menu), the XP docking stage includes an option to 'Generate multiple input conformations', which produces extra input conformations for each ligand by running MacroModel calculations with two different force fields (MMFFs and OPLS_2001).

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