OEDocking is a suite of programs, and associated utilities, that dock small drug-like molecules into a protein receptor site. The input to these programs is one (or more) crystallographic structures of the target protein (possibly including the a ligand the protein was crystallized with) and one or more drug-like molecules to be docked. The output is the docked structure of the molecules and information about the score or confidence in the docked structure.
This OEDocking distribution contains three primary command line programs for docking molecules.
The following utility programs are also included in this distribution.
|scorepose||Rescores and optionally optimizes poses in an active site with FRED‘s scoring function.|
|docking_report||Creates a PDF report for one or more docked molecules.|
|make_receptor||A GUI utility for setting up a receptor.|
|pdb2receptor||Creates a receptor file from a pdb file with a protein-ligand complex.|
|apopdb2receptor||Creates a receptor file from a pdb file with an apo protein.|
|receptor_setup||Creates a receptor file from a protein structure and either a bound ligand or a box enclosing the active site.|
|receptor_toolbox||A utility program for receptors that reports information about a receptor and can make simple edits of the receptor file.|
|combine_receptors||Makes a single receptor using multiple ligands that may be a better target for predicting some ligands.|