计算机辅助药物设计软件手册
Molegro Product Datasheet
Molegro Virtual Docker
High accuracy molecular docking
Molegro Virtual Docker is an integrated platform for predicting protein - ligand
interactions. It handles all aspects of the process, from preparing the molecules to
determining the potential binding site of the target protein, and predicting the binding
mode of the ligand.
Molegro Virtual Docker offers high-quality docking based on novel optimization
techniques combined with a user interface experience focusing on usability and
productivity.
The main user interface of Molegro Virtual Docker.
Molegro Virtual Docker Overview
High docking accuracy: the docking Advanced visualization and analysis
engine has been proven to correctly tools are provided to examine ligand-
identify binding modes with high receptor interactions and fine-tune
accuracy (see next page). found docking solutions.
Versatile features including induced fit Grid computing: distribute the docking
docking (sidechain flexibility), ligand- simulations on multiple computers
based screening based on structural using Molegro Virtual Grid.
similarity, flexible alignment of small Cross-platform: Windows, Mac, and
molecules, and regression model Linux.
building using neural nets or MLR.
Basic Features
Import and export of industry standard Built-in raytracer for making high-
file formats (PDB, Mol2, SDF). quality images.
Automated preparation of input structures Multiple docking scoring functions.
(assign hydrogens, charges, bond orders, Docking search algorithms based on
hybridization, protonation templates). state-of-the-art optimization algorithms.
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