摘要:利用强大的分子可视化技术和Cresset久经考验的静电技术可以深入了解蛋白质-配体复合物结构,通过高质量的图形和交互式分析可以有效地传达您的想法。Flare Viewer是基于结构药物设计软件Flare的免费许可组件,它是一款先进的分子可视化工具。在Flare Viewer中您可以使用免费的组件。

利用强大的分子可视化技术和Cresset久经考验的静电技术可以深入了解蛋白质-配体复合物结构,通过高质量的图形和交互式分析可以有效地传达您的想法。

Flare Viewer您可以:

  • 轻松可视化和分析您的蛋白质-配体复合物
  • 使用Cresset专有的静电技术设计新的配体
  • 通过高质量的图形传达您的想法
  • 控制3D视图中选择的内容
  • 生成共结晶配体的场表面以了解其静电特征
  • 最小化配体或配体的用户定义部分,确保键、角度和两面角具有较低的能量值
  • 将场表面预测到两个分子的分子表面上并排比较它们
  • 截屏、注释和调用重要场景
  • 将多种蛋白质读入Flare,并对齐它们
  • 优化蛋白质结构
  • Flare Viewer视频演示,请点击播放键

    Flare Viewer的特性

    Flare Viewer是基于结构药物设计软件Flare的免费许可组件,它是一款先进的分子可视化工具。在Flare Viewer中您可以使用免费的组件,功能详见下表。

    Flare Viewer Flare Essentials Flare Designer Flare Professional
    Commercial organizations Yes Yes Yes Yes
    Academics Flare Essentials recommended See academic licensing options Yes Yes

    Protein-centric operations

    Dedicated protein table enabling rapid inspection of specific chains or residues Yes Yes Yes Yes
    Protein sequence alignment and superposition Yes Yes Yes Yes
    Refine the structure of the protein active site by flipping and changing the protonation/tautomeric state of relevant residues Yes Yes Yes Yes
    Calculate and color protein molecular surfaces by atom, secondary structure and hydrophobicity Yes Yes Yes Yes
    Control every protein surface with individual display options in the dedicated protein surfaces table Yes Yes Yes Yes
    Prepare proteins for further calculation Yes Yes Yes
    Calculate amino acid protonation states at dedicated pHs Yes Yes Yes
    Perform single point mutation for your proteins Yes Yes Yes
    Protein minimization using the XED force field Yes Yes Yes
    Display protein interaction potentials for the protein active site Yes Yes
    Calculate and color protein molecular surfaces by Electrostatic Complementarity to specific ligands Yes Yes
    Calculate water positions using 3D RISM with XED and AMBER FF Yes
    Merge protein loops and equilibrate with dynamics Yes
    Use dynamics with explicit and implicit solvent models

    Yes

    Calculate water stability using 3D RISM with XED and AMBER FF on Apo and liganded structures

    Yes

    Examine protein stability using OpenMM Dynamics on CPU or GPU Yes

    Ligand-centric operations

    Dedicated ligand table to store all ligands in your project with full visibility control, sortable on any column Yes Yes Yes Yes
    Calculated physico-chemical properties for each ligand Yes Yes Yes Yes
    Calculate radial plot multi-parametric scores to select the compounds with the best properties Yes Yes Yes Yes
    Create new ligands in the active site of the protein Yes Yes Yes Yes
    Easily edit copies of a ligand to explore SAR in the active site of the protein Yes Yes Yes Yes
    Filter ligands on physio-chemical properties, structures and tags Yes Yes Yes Yes
    Calculate radial plot multi-parametric scores to select the compounds with the best properties Yes Yes Yes Yes
    Visualize ligand electrostatics to gain a deep understanding of SAR Yes Yes Yes Yes
    Easy and accurate docking of ligands using 1 CPU core Yes Yes Yes
    Tackle the flexibility of the protein active site with ensemble docking Yes (single CPU) Yes (multiple CPU) Yes (multiple CPU)
    Dock congeneric ligands based on a template pose to get the best results possible Yes (single CPU) Yes (multiple CPU) Yes (multiple CPU)
    Dock covalent ligands to your protein Yes (single CPU) Yes (multiple CPU) Yes (multiple CPU)
    Minimize your ligands in the protein active site Yes Yes Yes
    Dock ligands using multiple CPU cores Yes Yes
    Perfect ligand design using ligand and protein electrostatics Yes Yes
    Show Electrostatic Complementarity maps towards the protein of interest Yes Yes
    Fast and interactive Electrostatic Complementarity scores for molecule ranking Yes Yes
    Explore conformations for ligands using Cresset's XED force field Yes Yes
    Align Ligands using Cresset's patented field based algorithm Yes Yes
    Align ligands using common substructures Yes Yes
    Use HPC resources to rapidly dock thousands of ligands Option
    Use dynamics to study ligand-protein complexes Yes
    Investigate ligand-protein energetics with WaterSwap Yes
    Predict ligand energetics using WaterSwap Yes
    Accurate predict ligand-protein affinity using FEP Yes with FEP option
    Expand FEP projects with new ligands Yes with FEP option
    Monitor FEP results with interactive visual tools Yes with FEP option
    Correct and re-run single, problematic links in the perturbation network Yes with FEP option
    Re-run a perturbation network with different protein structures Yes with FEP option

    GUI

    Ribbon menu structure for quick identification of commands and controls Yes Yes Yes Yes
    Drag and drop ligands between protein and ligand tables Yes Yes Yes Yes
    Visualize protein-ligand interactions and steric clashes Yes Yes Yes Yes
    Focus on active site Yes Yes Yes Yes
    Easily compare protein-ligand complexes Yes Yes Yes Yes
    Grid the 3D window by protein and ligand to compare and contrast Yes Yes Yes Yes
    Capture 3D view to the storyboard to track and communicate ideas Yes Yes Yes Yes
    Summary and detailed logging of calculations and events Yes Yes Yes Yes
    Create stunning high definition pictures for commuication of results Yes Yes Yes Yes

    Python

    Access the RDKit cheminformatics toolkit With supported version Yes Yes Yes
    Create and automate workflows using the Python API With supported version Yes Yes Yes
    Upgrade Flare with Python modules for graphing, statistics, Jupyter Notebook With supported version Yes Yes Yes
    Expand the functionality of the Flare GUI using Cresset released Python extensions With supported version Yes Yes Yes
    Automate and distribute Flare calculations using pyFlare and Cresset released Python scripts and snippets Option

    Remote processing

    Cresset Engine Broker Option

    Support

    Email support Optional – please enquire Yes Yes Yes

    * In some countries – please enquire to see if you are eligible for support.

    下载

    下载地址:https://www.cresset-group.com/software/download-flare-viewer

    注意:如果找不到提交注册信息按钮,请下拉右边的那个竖的滚动条直到底,如下视频所示。

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