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。
用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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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| 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
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