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Article ID: 781 - Last Modified: December 4, 2010

Can an inactive compound be docked? If so, what range of binding energies can I expect to see for inactives?

Inactive compounds can be docked, unless it isn't physically possible to fit them in the active site. However, inactives generally should receive worse GlideScores due to poorer interactions with the receptor. As a rough estimate, inactives should score > -5.0 kcal/mol. However, as with any docking program, there can be false positives that score significantly better. Glide XP has additional penalty terms that should reduce the number of false positives compared with SP.

Keywords: inactives, inactive compounds, docking, Glide

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