Section: New Software and Platforms

Hex

Keywords: Protein Docking - 3D rendering - 3D interaction

Scientific Description

Hex is an interactive protein docking and molecular superposition program. The underlying approach uses our polar Fourier correlation technique to accelerate the search for close-fitting orientations of the two protein molecules.

Functional Description

Hex understands protein and DNA structures in PDB format, and it can also read small-molecule SDF files. Hex will run on most Windows, Linux and Mac OS X computers. The recent versions include CUDA support for Nvidia GPUs. On a modern workstation, docking times range from a few minutes or less when the search is constrained to known binding sites, to about half an hour for a blind global search (or just a few seconds with CUDA). On multi-processor Linux systems, docking calculation times can be reduced in almost direct proportion to the number of CPUs and GPUs used. In 2015, the Hex code base was re-organised to separate the GUI and computational components into separate libraries. The computational library is now used in our Sam and Kpax software.

• Contact: David Ritchie

• URL: http://hex.loria.fr