How accurate are the XP GlideScores?

For absolute values of the GlideScore compared with experimental binding energies, the errors actually can be quite large (~4 kcal/mol) for both SP and XP. This is due to several factors, including the use of a rigid receptor structure, gridded potentials and site-point searches, and inaccuracies in our continually-improving scoring functions. Prediction of absolute binding energies (and even relative rankings) is an extremely challenging task. Glide is primarily intended for database enrichment, not for prediction of binding energies.

Keywords: Glide, GlideScore, accuracy

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