Flare™ licensing options

Flare is an agile ligand-based and structure-based drug design solution enabling research chemists to discover novel small molecules more efficiently and effectively in a single platform

Organization type

Flare Viewer
Flare Essentials
Flare Designer
Flare StructurePro
Flare LigandPro
Flare Pro+
Commercial organizations
Academics Flare Essentials recommended See academic licensing options Option Option

Protein-centric operations

Flare Viewer
Flare Essentials
Flare Designer
Flare StructurePro
Flare LigandPro
Flare Pro+
Dedicated protein table enabling rapid inspection of specific chains or residues

Protein sequence alignment and superposition
Control every protein surface with individual display options in the dedicated protein surfaces table
Load and view electron density maps
Check protein structures for potential problems
Prepare proteins for further calculation
Perform single point mutation for your proteins
Protein minimization
Calculate and color protein molecular surfaces by Electrostatic Complementarity™ to specific ligands
Calculate water thermodynamic properties using GIST
Calculate water stability and positions using 3D-RISM with XED and Amber force fields
Merge protein looops and equilibrate with dynamics
Examine protein stability using OpenMM dynamics on CPU or GPU

Ligand-centric operations

Flare Viewer
Flare Essentials
Flare Designer
Flare StructurePro
Flare LigandPro
Flare Pro+
Dedicated ligand table to store all ligands in your project with full visibility control, sortable on any column
Design ligands in the active site of the protein
Calculated physico-chemical properties for each ligand
Calculate radial plot multi-parametric scores to select the compounds with the best properties
Filter ligands on physico-chemical properties, structures and tags
Visualize ligand electrostatics to gain a deep understanding of SAR
Start a Blaze™ virtual screening experiment on millions of compounds from the GUI
Browse and retrieve Blaze search results directly, visualizing enrichment plot and statistics for each Blaze refinement level
Easy and accurate docking of ligands using 1 CPU core including ensemble, template and covalent docking methods
Dock ligands using multiple CPU cores including ensemble, template and covalent docking methods
Use HPC resources to rapidly dock thousands of ligands Option Option Option
Minimize one or more ligands in the protein active site
Perfect ligand design using ligand and protein electrostatics
Perfect molecular design using Electrostatic Complementarity™ maps and scores
Explore conformations for ligands using Cresset's XED force field
Align ligands using Cresset's patented field based algorithm or common substructure to a reference ligand
Constrain molecular alignments to ensure specific pharmacophoric and electrostatic features are always matched
Use multiple reference ligands to define how ligands bind you to protein
Develop detailed models of binding starting in absence of 3D information or protein crystal structures
Find a pharmacophore that can be used as a template for aligning other active molecule
Automatically create the most predictive regression or classification models for activity using Machine Learning methods
Create detailed field QSAR models for multiple activities
Score new molecules against field QSAR and Machine Learning models
Spot outliers in the 3D descriptor space using the PCA component plot
Use Activity Atlas™ to calculate and display in 3D activity cliffs summaries, using 3D similarity
Use Activity Miner™ to find and examine activity cliffs in 3D and 2D
Use Activity Miner to find and examine selectivity cliffs using 3D and 2D similarity
View hierarchical clustering of your molecules using 2D or 3D similarity
Create AMBER GAFF or AMBER GAFF2 custom parameters for your ligands, based on Quantum Mechanics calculations
Inspect conformation populations for the molecules of interest
Calculate CSD torsion frequencies for the rotatable bonds in a conformation population, based on the Torsion Library method
Accurately predict ligand-protein affinity using Flare FEP Option Option
Create star-graph networks to explore how changes to a single compound affect ligand-protein affinity using FEP Option Option
Expand FEP projects with new ligands Option Option
Correct and re-run single, problematic links in the perturbation network Option Option

GUI

Flare Viewer
Flare Essentials
Flare Designer
Flare StructurePro
Flare LigandPro
Flare Pro+
Ribbon menu structure for quick identification of commands and controls
Create interactive multi-series scatter plots and histograms of biological or physical properties v
Visualize protein-ligand interactions and steric clashes
Easily compare protein-ligand complexes
Grid the 3D window by protein and ligand to compare and contrast
Capture 3D view to the storyboard to track and communicate ideas
Summary and detailed logging of calculations and events
Create stunning high definition pictures for communication of results

Python®

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

Workflow integration

Flare Viewer
Flare Essentials
Flare Designer
Flare StructurePro
Flare LigandPro
Flare Pro+
KNIME™ integration As viewer As viewer As viewer With pyflare option
Pipeline Pilot™ integration As viewer As viewer As viewer With pyflare option

Remote processing

Flare Viewer
Flare Essentials
Flare Designer
Flare StructurePro
Flare LigandPro
Flare Pro+
Cresset Engine Broker Option

Support

Flare Viewer
Flare Essentials
Flare Designer
Flare StructurePro
Flare LigandPro
Flare Pro+
Email support Option

Contact us to discuss your custom licensing requirements.

Free licenses in some countries only – please enquire.