Software

Flare™

An agile ligand-based and structure-based drug design solution enabling research chemists to discover novel small molecules more efficiently and effectively in a single platform

Ligand-based design in Flare

Efficiently and effectively design and prioritize new ligands for your target, with or without protein crystal structure information

Building on and including methods previously available in Forge™, ligand-based design is reimagined in Flare. Powered by Cresset’s patented ligand comparison method to align and score molecules based on electrostatic and shape properties, medicinal and computational chemists use Flare LigandPro to create 3D binding hypotheses, and build qualitative and quantitative 3D models of activity, for key insights on how compounds interact with protein targets using activity cliff analysis.

Structure-based design in Flare

Enhance your designs using advanced approaches for protein ligand analysis in an accessible and flexible interface

Flare StructurePro combines the best of Cresset’s internal research with open-source and proprietary methods, including a modern Python API. Computational chemists will get new insights into protein-ligand binding, enabling them to prioritize of new ligand designs, as well as the ability to make less compounds by predicting activities of new molecules using Flare FEP, before they are synthesized.

Ligand-based components of Flare

Flare provides you with the tools to generate reliable alignments of multiple ligands. Cresset’s patented ligand comparison method, which aligns and scores molecules, generates biologically relevant c

Ligand alignment

Understand SAR and build models and pharmacophores

Field QSAR: prediction and interpretation

QSAR models

Decipher complex SAR and choose the best molecules to make

The different Activity Miner views to focus on different aspects of your SAR

Find and understand activity and selectivity cliffs in your SAR

Rapid navigation of complex SAR to highlight key activity changes

Understand your SAR data at a glance

Visualize and understand SAR in a single picture

Generate realistic pharmacophores

Create actionable 3D models of binding even without protein structure information

Structure-based components of Flare

Robust and efficient calculations for accurate ligand-binding affinities

Calculate relative binding affinity within a congeneric ligand series using Flare FEP

Flare V5 Electrostatic Complementarity surface images of proteins and ligands

Inform new molecule design with electrostatics

Understand ligand binding, structure-activity relationships and rank new molecule designs

Quick, easy and accurate docking many ways

Rapidly and easily dock your ligands from a choice of different experiments

Molecular Dynamics

Study the conformational changes of proteins and assess the stability of protein-ligand complexes with MD using OpenMM

Water analysis you can trust

GIST and 3D-RISM approaches for added confidence in your results

Python extensions in Flare for structure-based design

Customize and automate your tasks

Create workflows, automate tasks, expand Flare with Python modules and add custom controls, for more efficient working

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

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