About Molegro Virtual Docker
Handles all aspects of the molecular 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.

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 in this Version
- Displaced Water Model for more accurate modeling of water-mediated ligand interactions: when docking with explicit water molecules, individual water molecules can be displaced by ligands.
- Molecular Descriptors: MVD is now able to calculate various molecular descriptors including our own topological CFDM (Chemical Feature Distance Matrix) descriptors.
- New protein preparation wizard: it is now easier to validate a target receptor and to inspect and change protonation states. The new preparation dialog also makes it possible to repair, mutate, and minimize sidechains.
- Many more enhancements.