Flare Viewer |
Flare Essentials |
Flare Designer |
Flare Professional |
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| 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 |
| Check protein structures for potential problems | 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 force fields | Yes | |||
| Calculate water stability usign 3D-RISM with XED and AMBER force fields on Apo and liganded structures | Yes | |||
| Merge protein loops and equilibrate with dynamics | Yes | |||
| Use dynamics with explicit and implicit solvent models |
Yes |
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| Examine protein stability using OpenMM Dynamics on CPU or GPU | Yes | |||
| Run Dynamics calculations using AMBER GAFF2, Open or AMGER GAFF force fields | 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 physico-chemical properties, structures and tags | Yes | Yes | Yes | Yes |
| Visualize ligand electrostatics to gain a deep understanding of SAR | Yes | Yes | Yes | Yes |
| Start a Blaze™ virtual screening experiment on millions of compounds from the GUI | Yes | Yes | Yes | Yes |
| Browse and retrieve Blaze search results directly, visualizing enrichment plot and statistics for each Blaze refinement level | 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 one or more 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 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 | |||
| Create AMBER GAFF or AMBER GAFF2 custom parameters for your ligands, based on Quantum Mechanics calculations | Yes | |||
| Investigate ligand-protein energetics with WaterSwap | Yes | |||
| Predict ligand energetics using WaterSwap | Yes | |||
| Run WaterSwap calculations using AMBER GAFF2, Open or AMBER GAFF force fields | Yes | |||
| Accurately predict ligand-protein affinity using FEP | Yes with FEP option | |||
| Use available experimental ligand-protein affinity data to increase the accuracy of FEP predictions | Yes with FEP option | |||
| Create star-graph networks to explore how changes to a single compound affect ligand-protein affinity using FEP | Yes with FEP option | |||
| Expand FEP projects with new ligands | Yes with FEP option | |||
| Inspect and modify the atom mapping for two ligands connected by a link in the perturbation network | Yes with FEP option | |||
| Use the FEP resources calculator to estimate of the number of GPU hours required to run the experiment | Yes with FEP option | |||
| Run FEP calculations using AMBER GAFF2, Open or AMBER GAFF force fields | Yes with FEP option | |||
| Run FEP simulations using only single-way transformations, considerably speeding up the calculations | 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 | |||
| Transfer equilibrated protein-ligand complexes back to the main Flare project | 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 communication 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 | |||
Workflow integration |
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| KNIME™ integration | As a viewer | As a viewer | As a viewer | With pyflare option |
| Pipeline Pilot™ integration | As a viewer | As a viewer | As a viewer | With pyflare option |
Remote processing |
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| Cresset Engine Broker | Option | |||
Support |
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| Email support | Optional – please enquire | Yes | Yes | Yes |
To discuss your custom licensing requirements, please contact us.
* In some countries – please enquire to see if you are eligible for support.