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 fully integrated platform

Organization type

Flare Visualizer
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 Visualizer
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
Monitor alternate conformations for ligands and protein residues
Check protein structures for potential problems
Calculate and color protein molecular surfaces by secondary structure and hydrophobicity
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 loops and equilibrate with dynamics
Study conformational changes of proteins and assess the stability of protein-ligand complexes using OpenMM dynamics on CPU or GPU
Run dynamics experiment using accurate explicit water models or phospholipid membranes
Analyze dynamics trajectories using interactive visual tools
Find the druggable binding sites in your proteins using Pocket detection and analysis
Characterize each pocket according to a number of parameters including a druggability score
Monitor the frequency of the opening/closing and the druggability of pocket over a dynamics trajectory

Ligand-centric operations

Flare Visualizer
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
Constrain docking experiments to ensure specific pharmacophoric features are always matched
Dynamically switch on/off to water molecules to achieve optimal configuration for docking each ligand
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 3D similarity
View hierarchical clustering of your molecules using 2D or 3D similarity
Inspect conformation populations for the molecules of interest
Calculate CSD torsion frequencies for the rotatable bonds of ligands, conformations, docked poses and ligand alignments, based on the Torsion Library method
Enumerate small and medium sized chemical libraries directly from the GUI, choosing from more than 50 popular synthetic chemistry reactions
Enumerate larger libraries by saving the output to disk
Create your own in silico reaction using Flare's friendly interface RDKit enumeration
Filter chemical libraries and arrays during enumeration to focus on the desired physico-chemical profile
Perform a rapid chemical exploration around a selected hit or lead compound
Analyze the substitution pattern of a chemical series to identify all R-group variations around a common core
Understand the influence of R-group variations on key compound properties  
Identify gaps in your chemical exploration strategy, by finding the combinations of promising substituents you haven’t tried yet
Use Quantum Mechanics to perform geometry optimizations and single point energy calculations of individual ligands, conformation ensembles and ligand poses
Accurately calculate and display QM electron density and molecular electrostatic potentials at a high level of theory
Compute and visualize QM torsion profiles for selected rotamers in ligands of interest
Automatically create high quality custom torsion parameters for small molecules in support to dynamics and Flare FEP experiments
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 using custom settings Option Option

GUI

Flare Visualizer
Flare Essentials
Flare Designer
Flare StructurePro
Flare LigandPro
Flare Pro+
Ribbon menu structure for quick identification of commands and controls
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
Create interactive multi-series scatter plots boxplots and histograms of biological or physical properties

Python®

Flare Visualizer
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
Export docking, alignment, dynamics and FEP calculations from the GUI and run them with pyFlare Option Option Option

Workflow integration

Flare Visualizer
Flare Essentials
Flare Designer
Flare StructurePro
Flare LigandPro
Flare Pro+
KNIME™ integration As visualizer As visualizer As visualizer With pyflare option

Remote processing

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

Support

Flare Visualizer
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.