Glide XP employs an anchor-and-grow sampling approach and a different functional form for GlideScore. Glide SP performs exhaustive sampling and is the recommended balance between speed and accuracy, requiring about 10 seconds/compound. Glide HTVS can dock compounds at a rate of about 2 seconds/compound and trades sampling breath for higher speeds. This process is referred to as the docking funnel as illustrated in Figure 1.įigure 1. Finally, a small number of poses are minimized within the field of the receptor with full ligand flexibility (post-docking minimization or PDM). From poses selected by initial screening, the ligand is refined in torsional space in the field of the receptor using OPLS3 4 (Glide SP & XP) or OPLS2005 (GLIDE HTVS) with a distance-dependent dielectric model. Given these ligand conformations, initial screens are deterministically performed over the entire phase space available to the ligand to locate promising ligand poses. Exhaustive enumeration of ligand torsions generates a collection of ligand conformations that are examined during the docking process. The shape and properties of the receptor are represented on a grid by different sets of fields that provide progressively more accurate scoring of the ligand pose. 1-3 Glide HTVS and SP use a series of hierarchical filters to search for possible locations of the ligand in the binding-site region of a receptor. The Glide HTVS, SP and XP docking methodologies have previously been described in detail.
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