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For Immediate Release
Santa Fe, NM, April 22, 2005 - OpenEye Scientific Software, Inc. is happy to announce the release of the Case Toolkit 1.0. The Case Toolkit is an extensible programming library that provides generalized function optimization in a wide array of coordinate spaces. Case facilitates incorporation of such optimization into other applications through its multi-layered architecture. High-level functions provide a simple interface to powerful algorithms that handle the details of typical optimizations, such as structure refinement with the Merck Molecular Force Field. Low-level functions provide flexibility for dealing with arbitrary optimizers, functions, and coordinate frames.
Key features of the Case Toolkit include:
- Object-oriented, OEChempatible C++ toolkit
- Numerous optimization algorithms (Conjugate Gradient, Steepest Decent, etc.); generalized gradient and non-gradient optimizers for any well-defined function
- Numerous coordinate frames (Cartesian, internal, Z-matrix, torsion only, etc.)
- Algorithms for protein active site minimization and other template shape minimizations
- Constrained coordinates (fixed atoms or harmonic constraint potentials)
- Potentials incorporated for MMFF94, MMFF94s and Sheffield solvation
- Extensible to any molecular potential or other well-defined function
About OpenEye
OpenEye Scientific Software was founded in 1997 to develop molecular modeling software solutions for computational drug discovery and design. Applications include library preparation, structure and charge generation, docking, ligand-based shape and electrostatics similarity analysis, hypothesis generation, chemical informatics and visualization. The software is designed for scientific rigor, speed, scalability and platform independence. Rather than per computer or per processor, OpenEye software is licensed to encourage large-scale use including on clusters or with GRID computing. OpenEye software typically is distributable across multiple processors with PVM, supports 64-bit processing, and runs on Linux, Windows and Mac, as well as SGI, HP/Compaq, IBM, and SUN flavors of UNIX. OpenEye also makes its technology available as toolkits suitable for custom and third-party software development.
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