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