Superpose DUs

Category Paths

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

  • Product-based/SPRUCE

  • Role-based/Computational Chemist

  • Solution-based/Virtual-screening/Target Preparation

  • Solution-based/Hit to Lead/Target Preparation/Structural Data Preparation

  • Task-based/Target Prep & Analysis/Protein Preparation

Description

This floe uses Spruce function OESuperpose to superpose a design unit onto a reference design unit. Various superposition methods are available, based on sequence, secondary structure, or binding site shape. The required input is a dataset with an OEDesignUnit and a reference design unit. Note: Docking Receptors on the design units will be cleared as part of superposition and will have to be re-created afterwards.

Titles of required parameters (promoted names)

  • Input Design Unit (data_in) type: data_source: Dataset with design unit(s) to be modelled
  • Reference DU (data_in) type: data_source: Dataset containing the reference DU
  • Output Dataset (data_out) type: dataset_out: Dataset with modelled design unit.
    Default: SuperposedDesignUnits
  • Superposition method (superpos_method) type: string: Superposition method.
    Default: SiteSequence
    Choices: GlobalSequence, SiteSequence, DDMatrix, SSE, SiteHopper
  • Failure Dataset (data_out) type: dataset_out: Dataset with design unit that failed to be successfully modelled.
    Default: failed_SuperposedDesignUnits

Optional parameters (promoted names)

  • Use ligands constraints (ligand_constraints) type: boolean: Option to use bound ligands as constraints.
    Default: True