Generate a Giga Docking Hit List Datast of More Than 10K Molecule

Context

The Gigadock floe automatically creates a 10K hit list of top scoring molecules. The size of this automatically generated hit list cannot be changed but a larger hit list can be created after the run from the Raw Results collection the Gigadock floe generates using the Collection to Hitlist Dataset floe.

Procedure

Locate and run the Collection to Hitlist Dataset floe with the following settings
- Job Properties
  - Output Path : The same output path as the original Gigadock job is recommended.
- Promoted Parameters
  - Inputs
    Input Collection(s) : Select the Raw Results Collection created by the Giga Docking job
  - Outputs
    Output Dataset : Choose an appropriate name that does not already exist in the output path.
  - Options
    Sort Field : Chemgauss4
    
    Hit List Size : Set to the desired hit list size

Note

If you are requesting a large hit list (over 100K) you may also need to set the Sort Hit List parameter to Off.