find strongly interacting residues
This tool searches protein residues with which the reference ligand interacts strongly.
Therefore the interaction of the reference ligand to each residue is evaluated. Residues with a score worse (i.e. larger) than -2 are ignored. A maximum of 3 constraints are created for the most strongly interacting residues that met the above criterion.
As input we need:
* a file containing a protonated protein in pdb-format
* a file containing a reference ligand.
This reference ligand should be located in the binding pocket.
Supported formats are mol2, sdf or drf (DockResultFile, xml-based).
Output of this tool is a docking configuration file containing the created constraints. This file should in following pipeline steps be specified for grid precalculation and docking.