Filter Docking Hits by Interactions

Category Paths

Follow one of these paths in the Orion user interface, to find the floe.

  • Product-based/OEDocking

  • Role-based/Computational Chemist

  • Solution-based/Virtual-screening/DB Search

  • Task-based/Virtual Screening - Structure-Based

Description

This floe annotates docking or posing results with interactions to enable filtering by interactions using the dataset filters in the Orion UI. Fields are added to the records (but not shown by default). The fields can used in the dataset filters, e.g. to subset the hits to any that have a specific interaction (search with ? in the free text box, or a specific interaction with a given residue or a list of residues. For examples see the associated tutorial. Not all interactions enabled in filtering will be shown in 3D, as they will require a re-optimization of the target-ligand hydrogen bond network to show up (which was done temporarily to perceive the interactions. This can easily be done for a subset of compounds if deemed relevant after filtering, but becomes problematic when needing to store a target structure per docked compound starting from a large hitlist so is not done here. The floe also produces an interaction fingerprint comparing a docked pose to the cognate ligand from the receptor (if a bound ligand is present in the receptor). This can help more easily identify dissimilar looking ligands with similar binding modes.

Titles of required parameters (promoted names)

  • Input data set with design units / receptors (data_in) type: data_source: The dataset(s) to read records from
  • Design Unit / Receptors (du_field) type: Field Type: Chem.DesignUnit:Record: Design Unit/Receptors
  • Design Unit / Receptors (du_field) type: Field Type: Chem.DesignUnit:Record: Design Unit/Receptors
  • Failed Dataset (data_out) type: dataset_out: Output dataset of failed calculations.
    Default: Failed Output for Filter Docking Hits by Interactions
  • Input Dataset of docked molecules (data_in) type: data_source: The dataset(s) to read records from
  • Output Dataset (data_out) type: dataset_out: Output dataset to write to
    Default: Annotated Receptors with Interaction Hints
  • Output Dataset (data_out) type: dataset_out: Output dataset of successful calculations
    Default: Output for Filter Docking Hits by Interactions