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

1. 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.