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How do I find the binding affinity from the GlideScore?

The GlideScore is an estimate of the binding energy, but it is only an estimate. Computing accurate absolute, or even relative, binding energies is an extremely challenging task. While the GlideScore has been fit to experimental binding energies (but for native redocking only), and therefore is on the scale of binding energies (in kcal/mol), it isn't possible to use the GlideScore for rank-ordering actives. The GlideScore generally can distinguish actives from inactives (e.g., nanomolar vs micromolar) in a virtual screening application, but the use of a rigid receptor structure means that it is not possible to distinguish fine levels of activity, because the particular receptor conformation used for docking might not be optimal for binding all actives. GlideScore differences of a few kcal/mol really can't be considered significant, which makes it problematic to compare actives.

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