In the News..

28-09-2006

HyperChem for Mac

HyperChem for Mac B.1 is designed for the PowerPC processor that Apple traditionally used. The supported machines include Mac mini, iMac, iBook, PowerBook, and PowerMac. Unfortunately the G5 machine is not supported due to the fact HyperChem is 32-bit and is not compatible with the 64-bit G5.

HyperChem for Mac B.2 for the newest release from Apple of the Intel Mac.

Docking Module for HyperChem

The protein-ligand docking program for HyperChem, is now available.

The High-Speed and High-Performance Docking Simulation Program

Docking Study with HyperChem can predict the best docking mode of a complex between protein and compound, and can suggest the direction of molecular design in a structure-based manner. This program supports high-level drug design such as the lead optimizations as well as the ability to predict the lead compounds.

The program can carry out the fully-automatic, comprehensive docking calculations under contributions of a protein flexibility (main chain and side chain flexibilities), as well as under contributions of a compound flexibility using full conformation search.

The program supports the full graphical user interface (It is not necessary to edit and prepare a parameter file.) and implements the PIEFII (limited; simultaneous predictable maximum atoms: 500 atoms, ca. 40 residues) technology in the next-generation drug discovery.

The package contains a specialized multifunctional browser, Dock Viewer, for viewing the result of the docking simulations.

An initial structure of a trial compound can be automatically prepared using Mol Dimension program (for single compound).

Finally structure of the stable complex between the trial compound and the protein system is represented by the OpenGL function of HyperChem (version 7.5 or the later). The browsing of the stable complexes is carried out under the fully-automatic rendering function in the level of a demonstration or a figure of a literature. In addition, the program can display the molecular surface ( van der Waals surface) at a certain region such as the ligand-binding site together with the hit compounds. The following figures show the mesh surface (left) and the dot surface with the corresponding atom color (right), respectively.