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
- Biomolecule generator
- Structural Protein Alignment
- Constraints to reward/penalize docked solutions
- Visual inspection and clustering of docked solutions
- Ligand Energy Inspector: detailed visualization and information about all interactions
- Many more features

What’s New in this Version
- New options for scoring function customization: internal ligand electrostatic forces, internal ligand hydrogen bonds, and internal ligand sp2-sp2 dihedral terms.
- Descriptor pruning, new coloring schemes, and zoom options have been added to the Correlation Matrix dialog (available in built-in Data Analyzer).
- Support for Unicode: MVD DockingResults, workspace files, scripts etc. are now saved in UTF-8 encoded text. File encoding can now be chosen when importing/exporting SDF, Mol2, or PDB files.
- Minor user interface improvements and bug fixes (see Release Notes for details).