Announcements
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Molegro Virtual Docker - Software for drug discovery
- 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.
More information...
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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.
More information...
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Selected News
December 11th, 2009 - Molegro Virtual Docker version 4.0.0 has been released with new scoring functions, a new search algorithm, a new built-in raytracer, and Molegro Virtual Grid, an infrastructure for distributing docking runs. Download now (requires login) or read the press release.
May 7th, 2009 - Molegro Virtual Docker version 3.2.0 has been released. Many new improvements and features. Download now (requires login) or read the press release.
January 16th, 2009 - Molegro Data Modeller 2.0.0 released with molecule depiction, classification, and many other new features. Download now (requires login) or read the press release.
News archive...