EON - Shape Alignment and Electrostatic Similarity ScoringΒΆ

EON - Shape Alignment and Electrostatic Similarity Scoring is a tool for aligning and scoring a database of molecules to a query or template molecule based on similarity in shape and molecular electrostatic potential. The scores are used to rank molecules based on the probability that they share relevant (biological) properties with the query molecule.

EON uses ROCS to first align molecules based on shape similarity and their distributions of chemical features. The minimal inputs into EON are a query molecule with a single 3D conformation and a search database of molecules with multiple 3D conformations.

Output from the EON floe is a hitlist with highly similar molecules being at the top.

Extra Required Parameters

  • Output File of Molecules (dataset_out) : Output of Sorted Hitlist Molecules
    Default: EON Hitlist
  • Query Molecule (data_source) : Dataset containing single molecule to use as query
  • Database Molecules (data_source) : Dataset containing one or more 3D molecules to overlay against query
  • 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