2016-06 | SZYBKI v1.9.0 Released

Posted by OpenEye Scientific on June 23, 2016 — Topics: Event, Release
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