OverviewΒΆ

MakeReceptor is a graphical utility for creating or modifying a receptor. Receptors are specialized files used by FRED and HYBRID that contain the structure of a target protein, the location and shape of the active site, and optionally the structure of a bound ligand and docking constraints.

Receptors can also be created using the Pdb2Receptor, ApoPdb2Receptor and ReceptorSetup command line utilities also included in the OEDocking distribution. These utilities use automatically setup receptors with default settings with fairly minimal user input and are generally very effective.

Note

Receptors created with the command line utilities can be edited with the MakeReceptor GUI.

MakeReceptor provides the users with more control over the receptor creating process than the command line utilities as well as a way to visualize all information contained in a receptor. The following capabilities of the MakeReceptor program are not available in the command line tool.

  • Creating a receptor with crystallographic water ligands will interact with
  • Creating a receptor with constraints or adding constraints to an existing receptor.
  • Visualizing and editing the size of the inner and outer contour shapes (see Receptor Theory).

To start MakeReceptor, type “make_receptor” on command line or click on the “make_receptor” icon from Dock on OSX; type “make_receptor” on DOS prompt or click on the “make_receptor” shortcut from Desktop on Windows; type “make_receptor” on command line on Linux.