Enhance your designs using advanced approaches for protein-ligand analysis in this modern structure-based design platform

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Flare provides fresh insights into structure-based design by integrating cutting edge approaches in an accessible and flexible user interface

Gain vital knowledge of protein and ligand electrostatics to perfect new molecule design

  • Get accurate values for relative binding affinity within a related set of ligands using Free Energy Perturbation (FEP)
  • Study the conformational changes of proteins and assess the stability of protein-ligand complexes using Molecular Dynamics experiments
  • Choice of force fields for FEP and Dynamics calculations, including Open force field
  • Get immediate feedback on where ligands complement proteins and use this in design
  • Design new molecules and dock them to your protein target
  • Minimize protein-ligand complexes to achieve optimal interaction for each compound
  • Use the energetics of ligand binding to guide lead optimization
  • Calculate the location and stability of water molecules in your protein
  • Automate and customize workflows and add new menu entries through the Python API

Calculate relative binding affinity within a congeneric ligand series using Free Energy Perturbation (FEP)

Smart and fast FEP calculations now universally available in Flare

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Flare Electrostatic complementarity map

Streamline new molecule design

Electrostatic ComplementarityTM scores and maps provide rapid activity prediction with visual feedback on new molecule designs. They are invaluable for understanding ligand binding, structure-activity relationships and for ranking new molecule designs.

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Flare quick easy accurate docking

Quick, easy and accurate docking

Get detailed feedback on your new molecule designs, high enrichments in virtual screening and excellent pose prediction. Rapidly and easily dock to multiple protein conformations in a single experiment, and easily predict the binding pose and interactions of covalent inhibitors.

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Molecular Dynamics

Perform Molecular Dynamics (MD) experiments using OpenMM to study the conformational changes of proteins and assess the stability of protein-ligand complexes.

Use either local GPUs/CPUs or rely upon the seamless connection to remote calculation resources offered by the Cresset Engine Broker™ to speed up the calculation. Results are displayed in the Dynamics dock where playback of the simulation is controlled (right). MD snapshots can be easily added to your Flare project and used as the starting points for further experiments, such as ensemble docking or FEP calculations.

Flare 3D-RISM

Water analysis you can trust

3D-RISM analysis in Flare will help you understand which water molecules are tightly bound to the active site of the protein and which are energetically unfavorable. This can give valuable insights into structure-activity relationships and help you decide where to place ligand atoms.

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Flare Python

Customize and automate your tasks

The Python API in Flare helps you work more efficiently. Create your own workflows, automate common tasks, expand Flare with Python modules and add custom controls.

find out more about the python api
Flare GUI


Flare makes advanced structure-based design techniques, such as Electrostatic Complementarity, multiparametric scoring and Python scripting, accessible through an intuitive GUI.

Licensing Flare

Try Flare on your project

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