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
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Flare Visualizer
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Flare Essentials
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Flare Designer
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Flare StructurePro
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Flare LigandPro
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Flare Pro+
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| Commercial organizations | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
| Academics | Flare Essentials recommended | See academic licensing options | Option | Option |
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Flare Visualizer
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Flare Essentials
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Flare Designer
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Flare StructurePro
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Flare LigandPro
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Flare Pro+
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| Dedicated protein table enabling rapid inspection of specific chains or residues |
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| 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 | ✓ | ✓ |
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Flare Visualizer
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Flare Essentials
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Flare Designer
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Flare StructurePro
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Flare LigandPro
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Flare Pro+
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| 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 | ✓ | ✓ | ✓ | ✓ | ||
| 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 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 |
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Flare Visualizer
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Flare Essentials
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Flare Designer
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Flare StructurePro
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Flare LigandPro
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Flare Pro+
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| 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 and histograms of biological or physical properties | ✓ | ✓ | ✓ | ✓ | ✓ |
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Flare Visualizer
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Flare Essentials
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Flare Designer
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Flare StructurePro
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Flare LigandPro
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Flare Pro+
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| 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 |
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Flare Visualizer
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Flare Essentials
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Flare Designer
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Flare StructurePro
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Flare LigandPro
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Flare Pro+
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| KNIME™ integration | As visualizer | As visualizer | As visualizer | With pyflare option | ||
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Flare Visualizer
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Flare Essentials
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Flare Designer
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Flare StructurePro
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Flare LigandPro
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Flare Pro+
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| Cresset Engine Broker™ | Option | |||||
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Flare Visualizer
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Flare Essentials
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Flare Designer
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Flare StructurePro
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Flare LigandPro
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Flare Pro+
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| Email support | Option | ✓ | ✓ | ✓ | ✓ | ✓ |
Contact us to discuss your custom licensing requirements.
Free licenses in some countries only – please enquire.