Molegro Virtual Docker - Software for drug discovery

• GPU-accelerated docking using CUDA.
• Protein-Ligand docking with cavity prediction.
• Similarity screening (template docking).
• Induced fit and displaceable water models.
• Molecular descriptors. Create regression models (neural nets and MLR).
• Repair and mutate residues.
• For Windows, Mac, and Linux.
  

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Molegro Data Modeller - Modelling, mining, and visualization

• Regression and Classification (MLR, PLS, KNN, Support Vector Machines, and Neural Networks.)
• 2D Molecule Depiction (SDF and SMILES support).
• Principal Component Analysis, Clustering, and Outlier Detection.
• Feature selection and automated parameter tuning.
• Histogram, 2D, and 3D plots. High-dimensional data visualization using Spring-Mass Maps.

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Molegro Molecular Viewer

• Share and view results from Molegro Virtual Docker.
• Imports and exports PDB, SDF, Mol2, and MVDML files.
• Built-in raytracer for high-quality images.
• Molecular surface and backbone visualization.
• Labels, sequence viewer and biomolecule generator.
• Structural protein alignment.
• For Windows, Mac, and Linux.
  

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Molegro Virtual Grid

• Distribute MVD docking runs on multiple machines.
• Simple management using the controller GUI.
• Simple installation on any platform: Windows, Mac, and Linux.
• Automatic detection of running grid agents.
• May run in the background on otherwise idle desktop machines.
• Filter and reduce results before analysis in MVD.

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