Software
Flare™ for ligand and structure-based drug design
Through high-resolution 3D visualization and in-depth analysis of target structures and potential ligands, Flare enables users to optimize and prioritize new molecules efficiently and effectively
Accelerating small molecule discovery
Flare customers, typically computational and medicinal chemists across pharmaceuticals, biotechnology, academia, and other industries, value the platform as their ‘computational toolbox’. The software enables them 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. As our most feature-packed software package, both ligand-based and structure-based drug designers are supported to progress their lead optimization, with confidence.
By closely examining a wide portfolio of ideas and applying a large variety of methods, a large number of molecules can be reduced to a small collection, allowing only the very best molecules to be handed over for lab experiments. The outcome is not only a great reduction in time, energy, and lab resources, but also the greatest chances of success in later-stage drug development.
- Support medicinal chemists in reaching results more efficiently
- Progress lead optimization with confidence
- Prioritize the best molecules to make
- Visualize target structures and potential ligands with high-resolution 3D graphics
- Develop a comprehensive understanding of molecular interactions and binding
- Accurately predict the activity of congeneric ligands using cutting-edge Free Energy Perturbation (FEP) calculations
- Build predictive QSAR models for activity and ADME properties
- Gain an in-depth understanding of the SAR for your ligands
Ligand-based drug design software components
Ligand-based drug designers utilize Flare to closely examine, compare, and prioritize their molecules, based on their shape, electrostatics, and binding activity. Through robust QSAR models that predict the activity and ADMET properties of new compounds, users can build confidence and understanding across a full portfolio of leads.
Structure-based drug design software components
With a variety of methods including docking and scoring, Electrostatic Complementarity™, molecular dynamics, pocket analysis, and water analysis (GIST and 3D-RISM), structure-based drug designers can gain new insights into protein-ligand binding. Based on established, proprietary methods around ligand and protein electrostatics, combined with the best of our own internal and open-source research, users are able to fully understand the features and interactions of their target structures.
Flare Python API
Thanks to the Python API, Flare features are fully customizable and expandable. Whether through developing your own extensions, or looking to include one of Cresset's pre-made extensions, Flare's Python integration opens up access to a full range of new functionality, and dedicated menus.
Testimonials from Flare users
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
To support us with a membrane protein drug discovery project, we used the ligand- and structure-based components of Cresset’s Flare™ platform. As part of the project, we had two compounds which we were looking to dock and find poses for. Flare helped make this work for both. The prediction was incredibly accurate, and when the protein-inhibitor structures were subsequently solved we found just a 10-degree difference between the docking pose shown in Flare and the actual structure.
Department of Pharmacology, University of Oxford
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