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Article ID: 577 - Last Modified:

What does the following error message from a Glide docking run mean?


This message usually indicates a poor fit for the ligand in the active site, such that the minimizer couldn't resolve high-energy clashes. If the poses are rejected because of vdW clashes, you might be able to get Glide to return some (poor scoring) results by increasing the Coulomb-vdW cutoff (under "Advanced Settings" on the Output tab) to a large, positive value. If output poses are produced, they might at least tell you where the clashes are occurring.

This problem could also occur if it is difficult for Glide to fit the ligand into the active site without clashes that trigger a GRID-ENERGY MIN FAILED rejection. You could try using the Induced Fit Docking workflow to generate alternative receptor conformations and complexes with the ligand.

If you're seeing this message when redocking the native ligand, or for all ligands, then there could be a problem with the receptor preparation.

Keywords: steric clashes , receptor and ligand, poor fit, minimizer,

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