ROCS - Shape Based Alignment for Virtual ScreeningΒΆ

ROCS is a tool for aligning and scoring a database of molecules to a shape query or a template molecule. The alignments can be used for a variety of purposes. The scores are used to rank molecules based on the probability that they share relevant (biological) properties with the query molecule.

ROCS aligns molecules based on their shape similarity and their distributions of chemical features. The minimal inputs into ROCS are a shape query or a query molecule with a single 3D conformation, and a search database of molecules with multiple 3D conformations.

Output from the ROCS floe is a hitlist with highly similar molecules at the top. Additional output data columns consist of individual shape and color similarity scores, as well as shape and color overlap diagrams for each alignment.

Extra Required Parameters

  • Failed Dataset (dataset_out) : Output dataset of failed calculations
    Default: Failed Output for ROCS - Shape Based Alignment for Virtual Screening
  • Query (data_source) : Dataset containing single molecule or shape query to use as query
  • Generate Overlap Depictions (boolean) : Whether or not to generate shape and color overlap depictions for each hitlist entry
    Default: False
  • Color Overlap Depiction Field (Field Type: String) : The name of the field that stores the color overlap depiction in SVG image format.
    Default: Color Overlap Depiction
  • Shape Overlap Depiction Field (Field Type: String) : The name of the field that stores the shape overlap depiction in SVG image format.
    Default: Shape Overlap Depiction
  • Num Best Hits (integer) : Number of best-scoring molecules to keep
    Default: 500 Min: 1 Max: 20000
  • Float Sort Field (Field Type: Float) : Record field containing the key value to sort by
  • Num Best Hits (integer) : Number of best-scoring molecules to keep
    Default: 500 Min: 1 Max: 20000
  • Float Sort Field (Field Type: Float) : Record field containing the key value to sort by
  • Delete Field (string) : The field on the input record to be deleted.
  • Output Dataset (dataset_out) : Output dataset of successful calculations
    Default: Output for ROCS - Shape Based Alignment for Virtual Screening
  • Database Molecules (data_source) : Dataset containing one or more 3D molecules to overlay against query