计算机辅助药物设计模拟软件,计算机辅助药物设计软件手册.pdf

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.

Vis