Molegro Virtual Docker Boxshot

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 Data Modeller Boxshot
Molegro Molecular Viewer Boxshot

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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Molegro Virtual Grid Boxshot

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Molegro Virtual Docker

Overview
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GPU Acceleration
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Release NotesRequires login
User ManualPDF (5.3 MB)

Molegro Data Modeller

Overview
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Release NotesRequires login
User ManualPDF (2.9 MB)

KNIME Integration

Overview

Molegro Virtual Grid

Overview

Molegro Molecular Viewer

Overview
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Release Notes
User ManualPDF (1.8 MB)

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Latest News & Upcoming Events

April 26th, 2012
April 25th, 2012
March 25th-27th, 2012
ACS 2012 Spring Meeting in San Diego.

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