Software
Flare™
Enhance your designs using advanced approaches for protein-ligand analysis in this modern structure-based design platform
Download Flare Viewer for freeFlare 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
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.
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.
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.
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.
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.
GUI
Flare makes advanced structure-based design techniques, such as Electrostatic Complementarity, multiparametric scoring and Python scripting, accessible through an intuitive GUI.
Testimonials from Flare users
Flare gives us an excellent assessment of the potential binding of hits. We use it to triage hits from Blaze and Forge experiments in the absence of 3D-QSAR, narrowing them down to an affordable subset of the most promising hits. Flare gives us the luxury of choosing the best hits from a far larger pool than we could purchase directly.
Dr Graeme Stevenson, Cancer Therapeutics CRC, Australia
The protein interaction potential capability [in Flare] highlighted common features across the family of targets of interest that we had not been able to visualize before. We used this information to drive ligand design into a direction we have not explored before.
Dr Martin Quibell, MAQU Chemistry Consulting, UK
Flare has been really helpful in the docking studies I have been working on. I applaud the simplicity of the Flare GUI, which makes the whole process seamless.
Chiemela Odoemelam, De Montfort University, UK
When dealing with systems where SAR is flat and thin, Flare could pick out and identify most of the very weak hits we have, including a novel hit that is still under examination.
Dr Graeme Stevenson, Cancer Therapeutics CRC, Australia
Flare has made some nice fragment predictions which we had previously identified, further increasing our confidence in Flare.
Dr Graeme Stevenson, Cancer Therapeutics CRC, Australia
Thanks for the Flare for Academics license, which I’ll use for my post-doctoral studies. I like how smooth the Flare interface is; it seems much easier to use than other computational software I have seen.
School of Chemistry, University of East Anglia, UK