Dear Reader,

Happy New Year and welcome to our first newsletter in 2010. We hope you all had a great holiday season.

In this newsletter you can read about the new features in Molegro Virtual Docker 4.0 and Molegro Molecular Viewer 2.0.

Molegro Virtual Docker 4.0

Molegro Virtual Docker, version 4.0, was released December 11th, 2009.

MVD 4.0 introduces both a new search algorithm and a new scoring function. The new scoring function, PLANTS Score, is a PLP based scoring function, available in both a grid and a non-grid version. Studies have shown promising results using this score function. A new search algorithm for molecular docking, Iterated Simplex, has also been added. It is also possible to combine Iterated Simplex with an adaptive sampling scheme based on the Ant Colony Optimization algorithm.

Support for Molegro Virtual Grid (MVG), a new infrastructure for distributing docking computation, has been added. The MVG controller can automatically split a docking job into units and distribute them to computers on a grid. Using MVG on multiple machines requires an additional extended license, but all MVD users can use MVG on a single computer with no restrictions on the number of CPU cores used. For instance, the basic (free) license makes it possible to use MVD on a laptop and remotely execute the docking runs on a more powerful desktop computer with multiple cores. The MVG controller also makes it possible to filter and combine docking results, making very large virtual screening runs possible.

Another improvement is the addition of a built-in raytracer making it possible to create publication quality graphics and generate high-resolution output.

If you haven't done it already, be sure to upgrade to the latest version of Molegro Virtual Docker (requires login) or request a trial.

Molegro Molecular Viewer 2.0

Released on January 13th 2010, Molegro Molecular Viewer 2.0 offers support for reading MVDML files created by MVD 4.0. The built-in raytracer from MVD 4.0 is also available in Molegro Molecular Viewer and several other improvements have been added.

Get the latest version here.

Help us improve our products

We are always interested in feedback. If you do have something you would like to see integrated in one of our products, please email me: mhc@molego.com

Best regards,
Mikael Hvidtfeldt Christensen,
Head of Development,
Molegro.

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