Enumerate Pockets on Design Units

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 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 design unit.

  Default: EnumeratePocketsOnDesignUnit

Parameter title in user interface (promoted name)

• Failure Dataset (data_out) type: dataset_out: Dataset with design unit that failed to be successfully modelled.

  Default: failed_EnumeratePocketsOnDesignUnit

Parameter title in user interface (promoted name)

• Input Design Unit (data_in) type: data_source: Dataset with design unit(s) to be modelled