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Article ID: 787 - Last Modified: October 22, 2013

Can you give some more information about the GlideScore terms, and how they have changed?

Einternal is the ligand torsional plus 1-4 van der Waals energy; this score is included in Emodel for pose selection, but is not part of the
GlideScore.

The Lipo term is a ChemScore-like lipophilic-lipophilic pairwise term in the SP (and HTVS) scoring function, but is derived from the hydrophobic grid potential in the XP scoring function.

The Site term rewards polar but non-hydrogen-bonding atoms in hydrophobic regions.

The BuryP term has been replaced with Rewards, which now includes both the old BuryP term and many of the special reward terms incorporated into Glide HTVS/SP from the XP scoring function, such as the hydrophobic enclosure and correlated hydrogen bond terms (see the XP paper above for details on these rewards). The BuryP term itself already was a composite of several underlying scoring contributions, such as the buried polar term and the amide twist penalty (if applied). Essentially, BuryP/Rewards has served as a Miscellaneous score for all contributions not included in the other terms.

Keywords: Glide

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