CHEMINFORMATICS

Molegro Virtual Docker

Molegro Virtual Docker - Molegro

18 January 2010

Molegro

Molegro has updated Molegro Virtual Docker, its integrated platform for computation drug design available for Windows, Linux, and Mac OS X. Molegro Virtual Docker offers high-quality protein-ligand docking based on novel optimisation techniques combined with a user interface experience focusing on usability and productivity.

New features in version 4.0 include an implementation of the PLANTS scoring function (available in both a grid and a non-grid version) and Iterated Simplex - a new docking search algorithm with an adaptive sampling strategy based on the Ant Colony Optimization algorithm. The new version also introduces Molegro Virtual Grid - a new infrastructure for distributing docking runs on multiple computers and a built-in ray tracer making it possible to create publication quality graphics.

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