Licensing Flare

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				✓		✓
Enhanced water sampling during GIST calculations using Grand Canonical Nonequilibrium Candidate Monte Carlo (GCNCMC)				✓		✓
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				✓		✓
Enhance water sampling during the dynamics experiment using Grand Canonical Nonequilibrium Candidate Monte Carlo (GCNCMC)				✓		✓
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	✓	✓	✓	✓	✓	✓
Import your Spark project direclty into Flare to help you prioritize, via a wide portfolio of ideas and methods, the best molecules to make.	✓	✓	✓	✓	✓	✓
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 to your 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 predictive Consensus models for regression and classification					✓	✓
Build Machine Learning models using Cresset 3D descriptors, RDKit descriptors and RDKit fingerprints					✓	✓
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 2D 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			✓	✓	✓	✓
Perform a geometry check of ligand torsions using the Mogul Library from CCDC (requires a CSD license)	✓	✓	✓	✓	✓	✓
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 HOMO/LUMO orbitals, 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				✓	✓	✓
Optimize the structure of larger molecules using semi-empirical methods				✓	✓	✓
Automatically create and visualize high quality custom torsion parameters for small molecules in support to dynamics and Flare FEP experiments				✓		✓
Calculate ligand-protein binding free energy using the Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) method				✓	✓	✓
Accurately predict ligand-protein affinity using Flare FEP				Option		Option
Create fully connected networks for reliable error assesment				Option		Option
Create star-graph networks to explore how changes to a single compound affect ligand-protein affinity using FEP				Option		Option
Explore perturbation networks for ligands with different net charge				Option		Option
Create minimum spanning tree networks to quickly prioritize the results of a Hit Expander experiment				Option		Option
Enhance water sampling during the Flare FEP experiment using Grand Canonical Nonequilibrium Candidate Monte Carlo (GCNCMC)				Option		Option
Expand FEP projects with new ligands				Option		Option
Troubleshoot Flare FEP results with a variety of interactive visual tools				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	✓	✓	✓	✓	✓	✓
Customize the display of tabs and function buttons in the ribbon menu using the Flare profiles	✓	✓	✓	✓	✓	✓
Launch multiple jobs locally or remotely		✓	✓	✓	✓	✓
Monitor all running, queued, finished and cancelled jobs		✓	✓	✓	✓	✓
Summary and detailed logging of calculations and events		✓	✓	✓	✓	✓
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	✓	✓	✓	✓	✓	✓
Create stunning high definition pictures for communication of results	✓	✓	✓	✓	✓	✓
Create informative videos of the 3D view and of the Flare GUI	✓	✓	✓	✓	✓	✓
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.

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