SZMAP v1.0.0 released

SZMAP 1.0.0 has been released. This is the first release of SZMAP and related utilities and VIDA extensions. SZMAP is an application to help modelers and medicinal chemists understand the role of water in molecular interactions such as ligand binding. It uses a single explicit probe water in a high-dielectric continuum solvent to rapidly map the magnitude and distribution of solvent energies near a molecular surface. This is referred to as a semi-continuum model and attempts to overcome potential limitations in continuum methods, such as our Poisson-Boltzmann (PB) approach in ZAP. The method involves building up thermodynamic quantities at a regular array of points by calculating energies of a thorough sampling of orientations of a discrete water. SZMAP is available for download now. If a license is needed, please contact your account manager or business@eyesopen.com to request one.

FEATURES

• Produces 3D grids mapping various thermodynamic quantities across holo, apo and ligand structures
• Performs very rapid calculations at specified sets of coordinates such as atom centers of bound ligands
• Includes VIDA extensions to facilitate visualization of SZMAP results
• Includes a Grapheme-based report writer that projects SZMAP values onto 2D images
• Includes a tool to integrate grids to quantify SZMAP results
• Includes a tool to add partial charges and radii to protein and ligand atoms prepration for running SZMAP
• Includes tools to facilitate using reduce to add and optimize protons required for running SZMAP

RESOURCES

• Download
• Documentation
• Request evaluation
• Product information

About OpenEye Scientific Software

OpenEye Scientific Software Inc. is a privately held company headquartered in Santa Fe, New Mexico, with offices in Boston, Massachusetts, Strasbourg, France and Tokyo, Japan. 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:

• chemical informatics
• structure generation
• shape comparison
• docking
• fragment replacement
• electrostatics
• crystallography
• visualization

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, supports 64-bit processing, and runs on Linux, Windows and Mac OS X. For further information on the company and its products, see www.eyesopen.com

For additional information
Joseph Corkery, M.D.
Vice President, Business Development
+1-505-473-7385 x76
Email: business@eyesopen.com