What's new in Molegro Virtual Docker 4.0.0
Dec 15, 2009
- 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).
New in Molegro Virtual Docker 3.2.0 (Jun 9, 2009)
- Docking post-processing: it is now possible to perform energy minimization and optimize protein/ligand hydrogen bonds after docking.
- The Data Analyzer in MVD has been updated with a new chemistry module. The Data Analyzer is now able to show 2D depictions of molecules and docking results. Molecules may be depicted inside the spreadsheet cells or in a separate grid window. It is also possible to visualize the molecules directly in the 2D plotter and optionally cluster overlapping molecules.
- Ligand Energy Inspector has been improved with new options and more detailed energy overview.
- Cavities can now be merged and it is possible to restrict cavity detection to a specific region of the protein.
- More than 50 other improvements and bug fixes.
New in Molegro Virtual Docker 3.0.0 (Oct 25, 2008)
- 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
New in Molegro Virtual Docker 2.4.0 (Apr 14, 2008)
- 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