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What is the DockingScore and how do I use it?

A ligand's Docking Score is the sum of the GlideScore plus the state penalty for a given protonation or tautomeric state for a ligand. Rank-ordering ligands according to their Docking Score ensures that unfavorable but energetically accessible protonation and tautomeric states are penalized accordingly.

The state penalty for ligand protonation and tautomeric states is calculated during ligand preparation, prior to docking. When you dock the ligands using Glide, the state penalty will be automatically added to the GlideScore to create the DockingScore if you tell Glide to do so. To calculate the DockingScore, you must carry out the following steps:

1: In the LigPrep panel, select "Generate possible states" using "Epik", and then process your ligands with Ligprep.

2: In the Glide Ligand Docking panel, turn on the option "Add Epik state penalties to docking score" when you are setting up your docking experiment.

Keywords: DockingScore, GlideScore, Glide, state, penalty, ionization, docking, Epik

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