Introduction

Overview

EON is a tool for scoring a database of molecules aligned 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 requires pre-aligned molecules that may be obtained from a variety of sources: overlays from ROCS, overlays based on shared 2D features or common substructures, or docking into a protein binding site containing an active ligand, for example.

The minimal input into EON is a database of molecules in at least one 3D conformation, where each conformation is aligned to a query molecule from ROCS (ROCS outputs the query molecule and the alignment of each database molecule to that query). If other alignment methods are used, then the minimal input is a query molecule in at least one 3D conformation and a database of molecules, each in at least one 3D conformation, aligned to that query. The minimal output is a file of the best alignment and scores (shape and electrostatic similarity) for each of the database molecules to the query.

Applications

The EON distribution comprises 1 application:

EON

  • Scores pre-aligned molecules in a database file to a query molecule.