Molegro Virtual Docker 4.0 - Integrated platform for drug discovery using molecular docking. (Demo)

Molegro Virtual Docker is an integrated platform for predicting protein - ligand interactions. Molegro Virtual Docker handles all aspects of the docking process from preparation of the molecules to determination of the potential binding sites of the target protein, and prediction of the binding modes of the ligands.

Molegro Virtual Docker offers high-quality docking based on a novel optimization technique combined with a user interface experience focusing on usability and productivity.

The Molegro Virtual Docker (MVD) has been shown to yield higher docking accuracy than other state-of-the-art docking products (MVD: 87%, Glide: 82%, Surflex: 75%, FlexX: 58%).

Highlights of Molegro Virtual Docker:

• Automated preparation of molecular structures
• Active site prediction
• Similarity Docking for flexible ligand alignment and focused template docking
• Data Analyzer for creating regression models (using neural networks or MLR), visualizing data, and performing feature selection
• Docking with sidechain flexibility (taking induced fit interactions into account)
• Sidechain Minimization Tool for optimizing receptor conformations before docking
• Many more features

WHAT'S NEW

Version 4.0:

• An implementation of the PLANTS scoring function, available in both a grid and a non-grid version.
• A new docking search algorithm, Iterated Simplex, with an optional adaptive sampling strategy based on the Ant Colony Optimization algorithm
• Molegro Virtual Grid. A new infrastructure for distributing docking runs
• A new built-in raytracer making it possible to create publication quality graphics
• Minor user interface improvements and bug fixes (see Release Notes for details)

REQUIREMENTS

Mac OS X 10.4 or later.

PRICE

Free

DEVELOPER

DOWNLOADS

675