Compare Induced-Fit Posing (IFP) Results to Target Receptor [IFP]

Category Paths

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

  • Product-based/OEDocking

  • Product-based/Molecular Dynamics/GROMACS

  • Product-based/Molecular Dynamics/OpenMM

  • Role-based/Computational Chemist

  • Role-based/Medicinal Chemist

  • Solution-based/Hit to Lead

  • Task-based/Ligand Posing & Analysis

Description

  • Purpose:

    • Performs the comparison of the IFP results with the target receptor with the known bound ligand and generate a Floe report.

  • Expertise Level:

    • Intermediate/Advanced

  • Compute Resource:

    • Low

  • Keywords:

    • IFP, Induced-Fit Posing, Induced Fit Posing, IFD, Induced-Fit Docking, Induced Fit Docking

Promoted Parameters

Title in user interface (promoted name)

  • IFP Output Dataset (ifp_in) type: data_source: IFP Output Dataset
  • Target Receptor Input Dataset for comparison (ref_in) type: data_source: Target receptor with the known bound ligand for comparison to IFP outputs. For later visual inspection, it is recommended to align the reference receptor and the target receptor during receptor preparation.

Titles of required parameters (promoted names)

  • Output Dataset (data_out) type: dataset_out: Output dataset of successful calculations
    Default: Output for Compare Induced-Fit Posing (IFP) Results to Target Receptor [IFP]
  • Failed Dataset (data_out) type: dataset_out: Output dataset of failed calculations.
    Default: Failed Output for Compare Induced-Fit Posing (IFP) Results to Target Receptor [IFP]

Optional parameters (promoted names)

  • IFP Output Dataset (data_in) type: data_source: IFP Output Dataset
  • Target Receptor Input Dataset for comparison (data_in) type: data_source: Target receptor with the known bound ligand for comparison to IFP outputs. For later visual inspection, it is recommended to align the reference receptor and the target receptor during receptor preparation.