EON - Shape and Electrostatic Similarity Alignment

Category Paths

Follow one of these paths in the Orion user interface, to find the floe.

  • Product-based/EON

  • Solution-based/Small Molecule Lead-opt/3D Similarity

  • Task-based/Ligand Posing & Analysis

  • Role-based/Computational Chemist

  • Role-based/Medicinal Chemist

Description

EON - Shape and Electrostatic Overlay and Scoring aligns and scores a database of molecules to a query or template molecule based on similarity in shape and molecular electrostatics. The scores are used to rank molecules based on the probability that they share relevant (biological) properties with the query molecule.

This floe could also be used with multiple query or template molecules. If multiple queries are used, the maximum score from the aggregate of all scores for any database molecule is used during hitlist generation, and the corresponding query is also provided as output.

By default shape and charge density overlay and scoring is performed. When one of the promoted parameters (potential) is turned on, the shape and charge geometries are re-scored with shape and potential similarity.

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.

Promoted Parameters

Title in user interface (promoted name)

EON settings

Num Best Hits (best_hits): Number of best-scoring molecules to keep

  • Required

  • Type: integer

  • Default: 500