Pose Filter Panel

The Pose Filter identifies ligand poses that satisfy specified interactions with the receptor.

To open this panel: click the Tasks button and browse to Receptor-Based Virtual Screening → Filter Docked Poses.
To open this panel from the entry group for the results of a docking job, and load the results, use the Workflow Action Menu .

  • Using
  • Features
  • Additional Resources

Using the Pose Filter Panel

To use the panel first choose the source of the input structures, then define one or more constraints that each surviving pose should have. Selected entries in the Maestro Project table can be filtered on-the-fly. Filtering large pose collections (e.g. > 1000) is better performed as a separate backend task by clicking Start.

Click New to start a criterion definition, then choose a Pose Criteria type from the menu, then enter the Atom Selection Language (ASL) specification for the receptor atoms to consider. For each pose, the receptor atoms from this criterion and the ligand's atoms will be used to evaluate whether or not this criterion is satisfied. Note that ASL follows boolean logic, such that res.n 1 and res.n 2 is an empty set but res.n 1 or res.n 2 is the union set (all the atoms in residues one and two).

The hbond criteria type is not qualified with respect to acceptors and donors. A ligand-receptor hbond criterion may be satisfied as a donor-acceptor or acceptor-donor relationship. You can control the nature of the hbond by selecting only the relevant portion of the receptor. For example, assuming residue number 323 is a glycine, instead of using the ASL res.n 323, which would match acceptors to the backbone C=O and NH, you can filter for ligand donors the the carbonyl acceptor with an expression like res.n 323 and (a.pt O, C) . Both the D-H~A and H~A-X angles are measured to evaluate hbonds. Therefore, the receptor ASL definition must include at least two atoms to properly evaluate hbond criteria.

Pose Filter Panel Features

Use structures from option menu

Specify the source of input structures.

Create poses from input ligand-receptor complexes

Optionally decompose input receptor-ligand complexes into their component receptor and ligand structures before evaluation. This is useful for filtering Induced Fit Docking output.

Filter Criteria section

This section contains the controls for defining the constraints each surviving pose must meet.

  • hbond—ligand must have a hydrogen bond interaction with the receptor.
  • halogen_bond—ligand must have a halogen bond interaction with the receptor.
  • contact—a ligand atom must be close to an atom in the receptor subset.
  • aromatic—an aromatic ligand atom must be close to an atom in the receptor subset.
  • ring—a ring ligand atom must be close to an atom in the receptor subset.
  • hbond_or_ring— either a ring ligand atom must be close, or there is an hbond to the receptor subset.
  • hbond_and_ring—both a ring ligand atom must be close and there is an hbond to the receptor subset.
  • hbond_or_aromatic— either an aromatic ligand atom must be close, or there is an hbond to the receptor subset.
  • hbond_and_aromatic—both an aromatic ligand atom must be close, and there is an hbond to the receptor subset.
Poses must match option menu

Conditional logic setting used when there is more than one criterion. All means that surviving poses meet each criterion (boolean AND). Any means that surviving poses meet at least one of the criteria (boolean OR).

New button

Click this button to start a new pose criterion definition.

Select button

Open the Atom Selection dialog box to help create an atom selection for this criterion.

Delete button

Discard the criterion selected in the table.

Delete All button

Discard all the criteria assigned so far.

Criteria Parameters

Optional settings to fine tune the H-bond parameters of the criteria. By default, Glide-like hbond geometry is used to evaluate hbonds. Clicking Strict changes the hbond parameter values to those more like Maestro's. Clicking Reset resets the parameters to their default values. Contact, ring, and aromatic maximum distance parameters are available in the Options dialog box.

Filter Project Table section

Filter the selected Project Table entries immediately, when you click Filter Entries. This adds corresponding criteria true/false boolean properties to the selected entries. This task is appropriate for a few hundred ligands. Larger pose collections should be filtered in a job, which you can run by clicking Start. By default, the entries that match are selected. If you deselect Select only entries that match, properties will be added but the Project Table selection will not change.

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