[Dock-fans] Ligand Scoring Problem

Scott Brozell sbrozell at rci.rutgers.edu
Wed Jul 1 18:35:02 PDT 2009


Hi,

On Wed, Jul 01, 2009 at 04:46:44PM +0800, Mohd Afiq Hazlami wrote:
> Hello, I have a question. Usually after we successfully run a docking
> process, the pose of the docked ligand is different than the one being
> provided from the PDB source. How do you calculate the score of the original
> docked ligand pose? Thanks in advance.

This is just a rescoring run without ligand minimization.
See for example,
install/test/continuous_score/continuous2.dockin

Scott



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