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Molegro Virtual Docker v1.5.0 released

The latest version of Molegro Virtual Docker (MVD v1.5.0) was released on September 1st, 2006. We highly recommend MVD users to update to this version.

Notice that although the program normally checks for updates on startup, some corporate firewalls do not allow this type of traffic.

New Features

• Grid-based version of the MolDock scoring function (4-5 times speedup compared with the standard MolDock scoring function).
• MolDock SE (simplex evolution) search algorithm (technology preview of new docking search algorithm).
• New wireframe rendering mode. A 'real' wireframe style has been introduced, which is approximately 15 times faster than the old wireframe style.
• A new RMSD measure has been added. It takes any potential symmetries of the ligand into account (while ensuring the symmetries are possible by rigid transformations).
• The Workspace Explorer and Workspace Finder have been updated for easier browsing and manipulation of larger numbers of molecules.
• Several other bug fixes and improvements. See the release notes for more information (requires login).

Download latest version here (requires login).

Work in progress...

The following items highlight work in progress that will be available in future MVD releases:

• QSAR: We are working on a 2D-QSAR extension that will make it possible to construct QSAR models from a set of imported descriptors. The QSAR model can be used to prescreen a large set of compounds before docking the most promising candidates.
• Displaceable water model: We are also working on a displaceable water model enabling the ligands to automatically displace structural water molecules during the docking simulation.

More information about MVD...