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Molegro Virtual Docker 5.5 is almost ready for release. A new tool, Energy Maps, now makes it possible to visualize the force field for a protein. We also have a new execution mode, making it easier to run medium sized docking runs on a local machine.

The upcoming version has several new features:

  • A new ‘Energy Maps’ tool provides volumetric visualization of protein force fields. This makes it possible to understand why a compound interacts with a given receptor, and may provide insights on how to improve the binding.
  • There is a new execution mode in the Docking Wizard: ‘Run Docking in Multiple Processes’. This makes it possible to run medium sized jobs on a local machines, while utilizing multiple CPU cores and even multiple GPU graphics cards. For large jobs on multiple machines, Molegro Virtual Grid should still be used.
  • The ray-tracer has been improved to more closely match the live 3D view output. This makes it possible to create high resolution renderings of the 3D view.
  • See the screencast for a quick guided tour.

    Watch the video: Molegro Virtual Docker 5.5