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AutoLigand description AutoLigand was developed as a tool to identify ligand binding sites in receptor proteins. AutoLigand uses an effective method to scan rapidly for high affinity binding pockets and reports the optimal volume, shape, and best atom types for the identified ligand binding sites. The code can also be used as a rational drug desgin tool by overlaying drug candidates on the generated fill volumes and modifying the drug to make the best use of the mapped affinity. AutoLigand is included with the AutoDockTools package. The code can be run by either a command line or GUI. To access the GUI, select Run AutoLigand from the Compute pulldown menu in AutoDockTools. To run from the command line, type: python AutoLigand.py to get the command line input formats. The AutoLigand Tutorial can be downloaded here: http://www.scripps.edu/~rharris/AutoLigand_tutorial.pdf |
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