EON 2.0.0

Release August 2007

Enhancements

This is a significant new release of EON. This release incorporates many internal changes in how Electrostatic Tanimoto is calculated compared to EON 1.1.

  • Salt in the PB calculation is now on by default to help moderate large, local charges. This should make EON 2.0 perform much better than 1.1 in the case of molecules with formal charges.
  • OpenEye’s neutral pH model has been incorporated allowing the setting of a pH model on both the query and database molecules. Since a significant use of EON is similarity searching, having a consistent model between the query and database molecules is very important. However, for the case where the states are well defined, this feature can be turned off.
  • Instead of the slow and buggy -spin model for searching terminal torsions, EON 2.0 uses technology from OMEGA to only search reasonable torsions and to prevent creation of bad structures while searching for better electrostatic overlap.
  • The hitlist is now sorted by default by a new score, ET_combo, which is the sum of the Shape Tanimoto (ST) and the Electrostatic Tanimoto (ET_pb).
  • To make visualization of results easier, EON can write out the actual ET grids to the hits file, attached to each hit. This file can be loaded into VIDA 3.0 or later and the grids can be visually compared.
  • There are also several changes to the mechanics of running the calculation including a new -progress feature and a more detailed PVM log output for PVM jobs.