计算机辅助药物设计软件手册.pdf

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. Vis