2016-06 | SZYBKI v1.9.0 Released

Posted by OpenEye Scientific on 6/23/16 12:00 AM
OpenEye is pleased to announce the release of SZYBKI v1.9.0. This upgrade adds features and fixes several bugs.HIGHLIGHTS

Freeform –calc conf

Freeform –calc conf estimates the free energy of transforming a single molecular conformer from an ensemble of solution phase conformers to a single bioactive conformation. Several new features have been added, including:
  • Multiple input conformers can now be tracked. For example, input conformers could be top scoring poses of docked molecules, alternative x-ray conformations (from the PDB), or alternative ligand refinements (e.g. from AFITT).
  • In addition to the standard Sheffield solvation model, Freeform energy calculations can now be run using a Poisson-Boltzmann corrected solvation model.
  • Conformational search has been improved by including solvation throughout the conformational sampling.
  • An extension of the AM1BCC charging model that considers Electrostatically Least-interacting Functional groups (ELF), AM1BCC ELF10, is now the default method for applying partial charges to a ligand. This mitigates electrostatics problems that frequently arise for charged ligands.
Multiple input conformers can now be tracked. Above, the top 9 docked poses of a renin inhibitor (red circles) are evaluated for their ligand strain relative to the entire unbound aqueous ensemble (blue triangles).
Multiple input conformers can now be tracked. Above, the top 9 docked poses of a renin inhibitor (red circles) are evaluated for their ligand strain relative to the entire unbound aqueous ensemble (blue triangles).

SZYBKI

The SZYBKI app has been streamlined. Changes include:
  • SZYBKI command-line options have been reorganized into simpler groups.
  • Torsions can now be constrained by providing four atomic indices that define them when minimizing ligands.
  • User-selected residues are now allowed to move during the optimization of protein-bound ligands.
PLATFORM SUPPORT
  • Support for Ubuntu 14 has been added.
  • Support for RedHat 7 has been added.
  • Support for Mac OS X 10.10 and 10.11 has been added.
  • Mac OS X 10.7 and 10.8 are no longer supported.
  • SuSe 11 is no longer supported.

AVAILABILITY

SZYBKI is now available for download. Existing licenses will continue to work, but if a new license is required, contact your account manager or email sales@eyesopen.com.

RESOURCES

About OpenEye Scientific Software
OpenEye Scientific Software Inc. is a privately held company headquartered in Santa Fe, NM, with offices in Boston, Cologne, Strasbourg, and Tokyo. It was founded in 1997 to develop large-scale molecular modeling applications and toolkits. Primarily aimed towards drug discovery and design, areas of application include:

The software is designed for scientific rigor, as well as speed, scalability and platform independence. OpenEye makes most of its technology available as toolkits - programming libraries suitable for custom development. OpenEye software typically is distributable across multiple processors and runs on Linux, Windows and Mac OS X.

For additional information
Jeffrey Grandy
VP  Sales
+1-415-863-3032
Email: sales@eyesopen.com

Topic: Event, Release