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How does an FEP evaluation work?

REQUEST EVALUATION, DEMO OR DISCUSSION

When you partner with Cresset, we share your goals and challenges. With dedicated support at every step of your FEP software evaluation, you will quickly see the value of FEP – and gain insights that go beyond the results of the calculations.

How does the FEP evaluation process work?

See the impact of FEP in just two months

From day one, you'll be supported by a dedicated Cresset scientist who works closely with your team throughout the evaluation. We provide hands-on guidance to ensure your protein system and ligand set are prepared correctly, giving your project the strongest possible foundation for success.

What can I expect from an FEP evaluation with Cresset?

Identify where FEP will add value in a current series

We want to provide you with the right solution for your project. Our tried and tested framework includes a list of pre-defined criteria to help with initial assessment, to give your project the best chance of success.

What support can I expect to receive?

Access to a dedicated Cresset scientist throughout the evaluation

We're with you every step of the way, providing training in system preparation, benchmark setup and analysis, and in the running FEP calculations. You'll have Q&A sessions throughout the evaluation so you can get the answers you need, on the application of FEP and questions about your specific project.

Understanding your FEP results

Get the most from your data and results

As your calculations progress, we deliver tailored training to help you confidently interpret the results and understand how to apply the insights to your lead optimization decisions.

Insights that go beyond the calculation results

Accelerate lead optimization with confidence

Integrated 3D visualization enables you to explore results in context, making it easier to interpret key protein-ligand interactions and understand the molecular drivers of activity.

Try Flare FEP for yourself

Generate reliable predictions efficiently with Flare FEP

Request an FEP evaluation

If you’d like to explore how Flare FEP can accelerate your projects, get in touch with us today. Cresset’s FEP experts work with you to:

• Identify where FEP will add value in a current series
• Run a focused evaluation on your compounds
• Assess the impact on prioritization and synthesis decisions

Request an evaluation

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