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Flare |
Flare Viewer |
Flare for Academics |
| Commercial organizations | Yes | Yes | |
| Academics | Yes | Flare for Academics recommended | Yes |
Protein-centric operations |
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| Dedicated protein table enabling rapid inspection of specific chains or residues | Yes | Yes | Yes |
| Protein sequence alignment and superposition | Yes | Yes | Yes |
| Protein preparation | Yes | Yes | |
| Perform single point mutation for your proteins | Yes | Yes | |
| Refine the structure of the protein active site by flipping and changing the protonation/tautomeric state of relevant residues | Yes | Yes | Yes |
| Protein minimization using the XED force field | Yes | Yes | |
| Calculate and color protein molecular surfaces by atom, secondary structure and hydrophobicity | Yes | Yes | Yes |
| Calculate and color protein molecular surfaces by electrostatic potential, Electrostatic ComplementarityTM | Yes | ||
| Display protein interaction potentials for the protein active site | Yes | ||
| Control every protein surface with individual display options in the dedicated protein surfaces table | Yes | Yes | Yes |
| 3D-RISM for water stability and positioning | Yes | ||
Ligand-centric operations |
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| Easy access to all ligand actions in the dedicated ligand tab menu | Yes | Yes | Yes |
| Dedicated ligand table to store all ligands in your project with full visibility control, sortable on any column | Yes | Yes | Yes |
| Protein association (every ligand has a parent protein) | Yes | Yes | Yes |
| Calculated physico-chemical properties for each ligand | Yes | Yes | Yes |
| Ligand-design in the active site (molecule editor) | Yes | Yes | Yes |
| Perfect ligand design using ligand and protein electrostatics | Yes | ||
| Perfect ligand design using ligand electrostatics | Yes | Yes | Yes |
| Show Electrostatic Complementarity maps towards the protein of interest | Yes | ||
| Fast and interactive activity prediction using Electrostatic Complementarity scores | Yes | ||
| Calculate radial plot multi-parametric scores to select the compounds with the best properties | Yes | Yes | Yes |
| Minimize your ligands in the protein active site | Yes | Yes | |
| Quick, easy and accurate docking | Yes | Yes | |
| Tackle the flexibility of the protein active site with ensemble docking | Yes | Yes | |
| Investigate ligand-protein energetics with WaterSwap | Yes | ||
| Filter on numerical values, structure, tags | Yes | Yes | Yes |
GUI |
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| Ribbon menu structure for quick identification of commands and controls | Yes | Yes | Yes |
| Drag and drop ligands between protein and ligand tables | Yes | Yes | Yes |
| Visualize protein-ligand complexes | Yes | Yes | Yes |
| Visualize protein-ligand interactions | Yes | Yes | Yes |
| Focus on active site | Yes | Yes | Yes |
| Compare protein-ligand complexes | Yes | Yes | Yes |
| Grid the 3D window by protein and ligand to compare and contrast | Yes | Yes | Yes |
| Capture 3D view to the storyboard to track and communicate ideas | Yes | Yes | Yes |
| Summary and detailed logging of calculations and events | Yes | Yes | Yes |
| Extended picking widget that enables complex queries | Yes | Yes | Yes |
Python |
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| Create and automate workflows using the Python API | Yes | With supported version | Yes |
| Access the RDKit cheminformatics toolkit | Yes | With supported version | Yes |
| Upgrade Flare with Python modules for graphing, statistics, Jupyter Notebook | Yes | With supported version | Yes |
| Automate and distribute Flare calculations using pyFlare and Cresset released Python scripts and snippets | Yes | Yes | |
| Expand the functionality of the Flare GUI using Cresset released Python extensions | Yes | With supported version | Yes |
Remote processing |
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| Cresset Engine Broker | Optional – please enquire | Optional – please enquire | |
Support |
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| Email support | Yes | Optional – please enquire | Limited* |
Standard licensing options for Flare™ are detailed below. To discuss your custom licensing requirements, please contact us.
* In some countries – please enquire to see if you are eligible for support.