Enumerate Pockets on Design unitsΒΆ

Category Paths

  • 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 OEPocket to detect pockets on a protein surface and enumerate them into OEDesignUnits with the binding sites focused on these discovered pockets.

Parameter title in user interface (promoted name)

  • Output Dataset (data_out) type: dataset_out: Dataset with Modelled DesignUnit.
    Default: EnumeratePocketsOnDesignUnit

Parameter title in user interface (promoted name)

  • Dataset with DesignUnit to be modelled (data_in) type: data_source: The dataset(s) to read records from

Parameter title in user interface (promoted name)

  • Failure Dataset (data_out) type: dataset_out: Dataset with DesignUnit that failed to be successfully modelled.
    Default: failed_EnumeratePocketsOnDesignUnit