ROCS Query Model BuilderΒΆ

The ROCS Query Model Builder is a tool to build models of OEShapeQuery that can be used as reference systems for ROCS and FastROCS.

ROCS Query Model Builder can be used for building a query from known ligands in their binding modes. The input ligands should be prepared by aligning the protein crystal structures in a OEDesignUnit. The query model builder constructs a ROCS query employing a few of the ligands that are most representative of the set as a whole.

Output from the ROCS Query Model Builder floe is a dataset of OEShapeQuery that can be used as reference systems for ROCS and FastROCS.

Extra Required Parameters

  • Output Dataset (dataset_out) : Output dataset of successful calculations
    Default: Output for ROCS Query Model Builder
  • Failed Dataset (dataset_out) : Output dataset of failed calculations
    Default: Failed Output for ROCS Query Model Builder
  • Input Design Units (data_source) : Dataset containing design units with ligands