Generate a Gigadock Hit List Dataset of More Than 10K Molecules

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 generated by the floe by using the Collection to Hitlist Dataset Floe.

Procedure

  1. Locate and run the Collection to Hitlist Dataset Floe with the following settings:

    • Output Path: The same output path as the original Gigadock job is recommended.

    • Inputs

      • Input Collection(s): Select the Raw Results Collection created by the Gigadock 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.