Flare™ licensing options

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
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

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

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

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

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

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

Cresset Engine Broker   Option

Support

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.