Software
Enhance your designs using advanced approaches for protein-ligand analysis in this modern structure-based design platform
Download Flare Viewer for freeSmart and fast FEP calculations now universally available in Flare
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.
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.
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.
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.
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.
Flare makes advanced structure-based design techniques, such as Electrostatic Complementarity, multiparametric scoring and Python scripting, accessible through an intuitive GUI.
Medicinal chemists in my team find the covalent docking feature in Flare™ very intuitive to use.
Matthias Bauer, AstraZeneca, UK
Flare is predicting my known ligand's co-crystallized pose more accurately than any other program I have used. I can perform focused docking, blind docking, visualization, and saving images all in one place. Many thanks to Cresset for creating such a beautiful program.
University of Cambridge, UK
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