Molegro MVD

• Import and export of industry standard file formats (PDB, Mol2, SDF)
• Automated preparation of input structures(assign hydrogens, charges, bond orders, hybridization)
• Visualization styles (wireframe, ball-andstick, CPK, stick, surfaces)
• Automatic prediction of potential binding sites (active site finding)
• Docking scoring function (extendedPLP score taking hydrogen bondingdirectionality and solvation intoaccount)
• Flexible 3D-label system
• Docking search algorithm based on state-of-the-art genetic algorithms
• Console command interface to allow for advanced user interaction GUI wizards and on-line help
• Easy-to-use interface: the built-inwizards enable the user to easily setup and perform docking runs.
• Advanced visualization and analysis tools are provided to examine ligand-receptor interactions and fine-tune found docking solutions.
• Cross-platform: supported on Linux, Windows and Mac, allowing easy interoperability between platforms.

Molegro Benchmarks

Table: Accuracy of selected docking programs. A binding mode is regarded as correctly identified if the RMSD (to the native co-crystallized ligand) is less than 2.0Å. Before docking the ligands were energy minimized and randomized and all water molecules were removed from the complex. The dataset consists of the 77 complexes from the Surflex set as defined in Friesner et al.: 'Glide: A new approach...' J. Med. Chem., Vol. 47, pp. 1739–1749, 2004. [*] Based on 76 out of the 77 complexes in the Surflex77 set.

Molegro - what's in the name?

The name 'Molegro' is a combination of the words 'Molecule' and 'Allegro' (Italian for rapid). This is the core thinking behind the development of high-performance drug discovery solutions leading to a faster drug-development process.