MD Pharmacophore Creator

The MD Pharmacophore Creator node processes a DCD/XTC trajectory and a macromolecule and gives a list of pharmacophores as result.

Options

Settings

Choose Active Site manually

If "Yes" is selected, you are able to choose the Active Site used in the process. Otherwise the biggest Active Site will be chosen.

Active Site selection

All Active Sites of the macromolecule are given, select the one you want to be used in the process.

Process all frames

The node processes all existing frames.

Process only ... frames (overall)

The node processes only a selected number of frames (in a constant interval). If the number is higher than the total number, the node prints only the available frames.

Process only every ... frames

The node processes only every X frame and skips the frames in between.

Index of first frame

Index of the frame with which the process should start.
(Default: 1)

Include Environment

Include the ligand environment in the pharmacophore output.
(Default: disabled)

Remove Water

Remove the water molecules before the pharmacophore generation.
(Default: disabled)

Remove Ions

Remove the metal ions before the pharmacophore generation.
(Default: disabled)

Views

Graph of Feature Frequencies

The view shows how often a (binned) frame contains a feature in the lapse. The bin-size can be adjusted.

Workflows

• No workflows found

Links

• No links available

Developers