Compare 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, MD

Promoted Parameters

Title in user interface (promoted name)

Inputs

IFP Output Dataset (ifp_in): IFP Output Dataset

• Required

• Type: data_source

Target Receptor Input Dataset for comparison (ref_in): 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.

• Type: data_source