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Article ID: 1169 - Last Modified:

What are the BuryP and Site scores in Glide jobname.rept and files? How do these relate to the GlideScore terms described in the Glide Technical Notes? What is Efinal in the jobname.log?

The scores in the jobname.rept and files are:

Score Docking score used/created as the glide_sort sorting criterion
GScore GlideScore, used for comparing poses of different ligands
Lipo Lipophilic contact term
HBond Hydrogen-bonding term
Metal Metal-binding term
BuryP Penalty for buried polar groups
vdW Scaled van der Waals energy
Coul Scaled Coulomb energy
RotB Penalty for freezing rotatable bonds
Site Polar interactions in the active site
CvdW Non-bonded ligand/receptor interactions (Coul+vdW), not included in GlideScore (though Coul and vdW are included individually, with separate weights)
Intern Internal energy of ligand, not included in GlideScore
Emodel combination of GScore, CvdW, and Intern used for selecting poses of a given ligand

There is an obvious correspondence between most of the terms in the GlideScore equation (described in the Technical Notes) and many of the scores above. However, two less clear relationships are: (1) The Solvation Terms from the Technical Notes correspond to the BuryP score; and (2) the "polar-phob" term is included in the Site score.

Two additional scores listed in the jobname.log file that may require explanation are Efinal and E. Both refer to the sum of the scaled Coulomb and van der Waals energies.

Glide writes a "glide energy" property to the pose viewer file (jobname._pv.mae or jobname._lib.mae). This score is the scaled Coulomb-vdW energy (i.e., the same as CvdW in the jobname.rept file).

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