Flare

software

Flare™ V7

Access enhanced docking, better QSAR models and more accurate results for FEP and molecular dynamics in the new release of our single platform for ligand and structure-based drug design

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Grand Canonical Nonequilibrium Candidate Monte Carlo method applied to Molecular Dynamics simulation in Flare
Field QSAR: prediction and interpretation
Build a wide range of quantitative models to predict the activity and ADMET properties of new compounds and prioritize the best molecules to make, with QSAR models in Flare.
Covalent docking experiment in molecular modelling platform, Flare
Rapidly and easily dock your ligands from a choice of different experiments in Flare.
Flare Molecular Dynamics
Flare provides a dedicated interface to create, playback and analyze Molecular Dynamics trajectories, based on OpenMM.
Flare V6 pocket detection analysis
Use pocket detection and analysis in Flare to identify druggable binding sites in your protein to exploit in your drug discovery strategy.
Flare Free Energy Perturbation (FEP)
Use Flare FEP to refine your docking results, make the right structure-based design choices and enable lead optimization with confidence.

Accelerating small molecule discovery

Discover novel small molecules more efficiently and effectively with Flare™, the comprehensive software platform for ligand-based and structure-based drug design. The platform enables medicinal and computational chemists to closely inspect the detail of their ligand-protein complexes, using a variety of methods to gain useful insights into their protein targets and ligand series. 

Through high-resolution 3D visualization and in-depth analysis of target structures and potential ligands, users become able to prioritize new molecules, through a full variety of ligand-based and structure-based methods, including: 

  • Electrostatic Complementarity™
  • SAR and QSAR analysis
  • Ligand alignment
  • Docking and scoring
  • Molecular Dynamics
  • Pocket analysis
  • Quantum Mechanics
  • Free Energy Perturbation (FEP)

Computational chemists within pharmaceuticals, biotechnology, academia, and more benefit from the platform to accelerate their drug discovery, with the greatest chances of success.

Try Flare on your project - request an evaluation

Field QSAR: prediction and interpretation
Build a wide range of quantitative models to predict the activity and ADMET properties of new compounds and prioritize the best molecules to make, with QSAR models in Flare.
Covalent docking experiment in molecular modelling platform, Flare
Rapidly and easily dock your ligands from a choice of different experiments in Flare.
Flare Molecular Dynamics
Flare provides a dedicated interface to create, playback and analyze Molecular Dynamics trajectories, based on OpenMM.
Flare V6 pocket detection analysis
Use pocket detection and analysis in Flare to identify druggable binding sites in your protein to exploit in your drug discovery strategy.
Flare Free Energy Perturbation (FEP)
Use Flare FEP to refine your docking results, make the right structure-based design choices and enable lead optimization with confidence.
Running parallel calculations in Flare Version 7
The new 'Calculations' window for monitoring multiple jobs in Flare.
Ensemble covalent docking in Flare Version 7
Ensemble covalent docking, demonstrated by Branebrutinib docked into three different conformations of the active site of BTK.
RDKit fingerprints and descriptors can be used in Flare to build predictive QSAR models
RDKit fingerprints and descriptors can be used in Flare to build predictive QSAR models of activity and ADMET properties.
Grand Canonical Nonequilibrium Candidate Monte Carlo in Molecular Dynamics experiments
Grand Canonical Nonequilibrium Candidate Monte Carlo (GCNCMC) can be used in molecular dynamics experiments to improve water sampling and sampling of bound ligand conformations during the equilibrium and production stages of the simulation.
The new 'Search' box to help users find key features and components in molecular modelling platform, Flare, Version 7
Usability improvements in Flare V7 include the addition of the 'Search' box at the top of the Flare window to rapidly find a desired functionality.

What's new in the latest Version 7 release?

In response to ongoing customer feedback, and to provide users with access to the very latest molecular modeling methods, Flare receives regular improvements and updates. As part of the recent Version 7 release, newly available functionality includes: 

  • The ability to run multiple experiments in parallel
  • Ensemble covalent docking
  • More accurate Free Energy Perturbation (FEP) and Molecular Dynamics results using Grand Canonical Nonequilibrium Candidate Monte Carlo for enhanced water sampling
  • Expanded capabilities for building quantitative SAR models
  • Enhanced Quantum Mechanics calculations
  • A more appealing and simpler-to-use graphical user interface (GUI)

Try Flare on your project - request an evaluation

Availability of all Flare features may depend upon the level of license held. This can be discussed during the evaluation process. 

Running parallel calculations in Flare Version 7
The new 'Calculations' window for monitoring multiple jobs in Flare.
Ensemble covalent docking in Flare Version 7
Ensemble covalent docking, demonstrated by Branebrutinib docked into three different conformations of the active site of BTK.
RDKit fingerprints and descriptors can be used in Flare to build predictive QSAR models
RDKit fingerprints and descriptors can be used in Flare to build predictive QSAR models of activity and ADMET properties.
Grand Canonical Nonequilibrium Candidate Monte Carlo in Molecular Dynamics experiments
Grand Canonical Nonequilibrium Candidate Monte Carlo (GCNCMC) can be used in molecular dynamics experiments to improve water sampling and sampling of bound ligand conformations during the equilibrium and production stages of the simulation.
The new 'Search' box to help users find key features and components in molecular modelling platform, Flare, Version 7
Usability improvements in Flare V7 include the addition of the 'Search' box at the top of the Flare window to rapidly find a desired functionality.

Flare Version 7

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Molecular structure graphic from CADD software platform, Flare