Subject: Szybki 1.0 released - fast structure optimization of ligands in gas-phase, solution, or within a protein active site

From: George Vacek <vacek-.at.-eyesopen.com>
Date: Wed, 06 Apr 2005 18:08:17 -0600

OpenEye announces the release of SZYBKI 1.0. SZYBKI (pronounced 
shib'kee) optimizes molecular structures with the Merck Molecular Force 
Field, either with or without solvent effect, to yield quality 3D 
molecular structures. SZYBKI will also refine portions of a protein 
structure and optimize ligands within a protein active site, making it 
useful in conjunction with docking programs.

Key features of SZYBKI include:
  - MMFF94 and MMFF94s energies or optimized geometries
  - solvent effects with Sheffield or Poisson-Boltzmann models for 
geometry optimization and binding energies
  - ligands optimization within the field of a protein active site
  - flexibility of protein active-site polar hydrogens or side-chains
  - gradient minimization in several coordinate frames (xyz, torsion 
only, etc.)

SZYBKI's atom types, energies and gradients have been strictly validated 
for accuracy against Merck's published dataset. SZYBKI fully optimizes 
about 200 drug-sized molecules per minute on a modern processor. For 
large numbers of structures, SZYBKI also supports distributed processing 
via PVM.

For further information, please visit www.eyesopen.com or contact
business-.at.-eyesopen.com.

Regards,
George Vacek
VP, Business
OpenEye Scientific Software