Subsections
August 2007
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
then 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.
