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Computational chemists: make rapid design decisions through cutting edge science

Proven simulation and modeling for results you can trust, founded on our scientific track record and experience
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Cresset’s digtial molecular discovery solutions provide intuitive access to validated methods for applying advanced computational techniques.

Flare™ is an agile drug design solution that enables you to discover novel small molecules more efficiently and effectively in a single platform. Flare includes our popular bioisostere replacement and scaffold hopping software, Spark™ – as well as AI generative chemistry through MolGenAI; providing idea generation tools that ignite chemical creativity.

Enhance your molecular designs with our advanced science

Cresset software solutions are powered by our patented field-based technology. We combine proprietary physics-based methods for ligand and protein electrostatics with our own cutting-edge internal research and the best open-source methods to enable our users to fully understand the features and interactions of their target structures.

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.

Your computational chemistry toolbox

  • Inform new molecule design with electrostatics and get visual feedback on new molecule designs to understand ligand binding, structure-activity relationships and rank new molecule designs
  • Get detailed feedback on your molecule designs with excellent pose predictions, rapidly and easily dock to multiple protein conformations in a single experiment, and easily predict the binding pose and interactions of covalent inhibitors
  • Study the conformational changes of proteins and assess the stability of protein-ligand complexes with Molecular Dynamics using OpenMM
  • Understand which water molecules are tightly bound to the active site of the protein and which are energetically unfavorable using 3D-RISM and GIST analysis
  • Calculate relative binding affinity within a congeneric ligand series using Flare FEP for robust and efficient calculations and accurate ligand-binding affinities

Enhance efficiency with Python scripting and our AI Assistants

Customize and automate your tasks using the Python API which enables you to create your own workflows, automate common tasks, expand Flare with Python modules and add custom controls, for more efficient working.

Flare’s AI Assistant helps you query the manual to navigate features with ease, and the coding Copilot supports users of all coding experience levels; from drafting scripts for those with no programming experience, to enhancing coding efficiency for coding experts.

Learn more about our AI Assistants

Explore our computational chemistry solutions

Accelerate small molecule discovery with ligand- and structure-based design
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Make the right ligand design choices and enable lead discovery and optimization with confidence
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Find novel chemistries through innovative scaffold hopping and bioisosteric replacement
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What our customers say

“As a global computational chemistry team within a contract research organisation (CRO), we aimed to improve the consistency, scalability, and scientific rigor of our molecular modelling workflows across a wide range of client projects. Cresset supported a smooth transition from a previously used commercial tool and helped address key limitations around accessibility and deployment at scale. A differentiated licensing model has enabled broad access across chemistry and biology teams while reserving advanced capabilities for computational chemistry specialists. This approach has helped balance accessibility, scientific depth, and efficient use of resources, enabling wider engagement without compromising rigor. The Cresset team have been highly responsive and knowledgeable, working closely with us to support adoption across a global user base. Training was organised according to user needs, with regular office hours providing an open forum for questions and ongoing support.

Overall, Cresset has become a valuable part of our computational chemistry toolkit, strengthening consistency, productivity, and confidence in decision-making across our organisation.”

Nicola Porta, Senior Scientist, Evotec

We are pleased to be working with Cresset’s software. This provides us with intuitive molecule design, a powerful ability to understand SAR and design plus a fresh way for generating novel and diverse structures for our projects.

Dr Kristian Birchall, Medical Research Council Technology, UK

We really like the powerful combination of excellent software tools and molecular design expertise which we get from working with Cresset.

Dr Graham Sibley, Head of Chemistry, F2G, UK

We wanted to use computational methods to suggest alternative substructures which could replace part of one of our key leads. We’d looked at other tools previously, without success, then turned to the Spark™ field-based approach. We looked at the top 50 hits from Spark and selected a subset to synthesise. Whilst the synthesised compounds exhibited a broad range of activities, we were delighted to observe that a number turned out to be nanomolar hits – with several even more potent than the original lead. One of these compounds is now our key lead against this target and further analogue synthesis is underway. Spark has certainly helped direct us towards some novel and very useful SAR on this occasion.

Laurent Rigoreau, Group Leader Medicinal Chemistry, Cancer Research Technology Discovery Laboratories

Cresset Discovery’s computational experience and high standard of scientific support is ideally suited to help drive the next stage of this project.

Dr Richard Boyce, Senior Director of Research, PhoreMost

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

We sought the scientific expertise within the Cresset Discovery team to utilize their novel field and shape-based virtual screening methods in Blaze™, and their proprietary Electrostatic Complementarity™ technique to help identify a backup series for our target effectively and efficiently. Ultimately we identified 9 novel chemotypes that were clearly distinct to those arising from docking and pharmacophore virtual screening approaches, which was an exciting outcome for us.

Dr Zara Sands, Head of CADD and Informatics, Confo Therapeutics, Belgium

Working closely with the Cresset Discovery team we aimed to identify a putative binding pose for a lead series in published PDB coordinates that was not only consistent with the kinetically deduced MOA but explained the established SAR as well. The furnished results were able to satisfy these goals and then be applied prophetically for ligand design purposes.

Twentyeight-Seven Therapeutics, USA

Medicinal chemists in my team find the covalent docking feature in Flare™ very intuitive to use.

Matthias Bauer, AstraZeneca, UK