Sep 23 2022
The ICM X-Ray AutoFit is an automated method to fit a ligand into electron density. The tool combines the powerful ICM docking algorithm with an electron density fitting function.
The ICM X-Ray AutoFit method includes the following features:
The method generates multiple hits for each ligand with a score assigned. It has been demonstrated that improved ligand receptor interactions can be determined by the ICM X-Ray AutoFit method compared to published crystal structures.
In the figure shown below the interaction between Gleevec and Syk kinase is shown. The white carbon atoms are the published ligand pose and the yellow carbon ligand is the result of ICM which gives a better fit to the density.
How to run the ICM X-Ray AutoFit.
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