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Introduction to Cresset technology

Quantify electrostatically driven SAR and predict electrostatic target selectivity
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Our goal is to help you discover, design and optimize the best possible molecules for your project. We believe that computational methods are an excellent way of arriving at a better understanding of the properties and behaviors of chemical structures and proteins. Robust science is at the heart of everything we do. While we do prioritize scientific rigor, we also strive to be user-friendly and facilitate fast calculations for the user.

Cresset technology centers on the application of the eXtended Electron Distribution (XED) force field to the design of new small bioactive compounds. The XED approach improves traditional molecular mechanics by using a complex description of atoms to model charge away from atomic centers. This enables a more detailed description of electrostatics and excellent reproduction of intermolecular interactions. Developed by Dr Andy Vinter and refined by Cresset, the XED force field correctly models substituent effects on aromatics, charge density changes in complex aromatics and the intermolecular interactions of small molecules, water and proteins.

XED force field calculates excellent electrostatics

The most important factor affecting molecular recognition is electrostatics, but it is also affected by shape and hydrophobicity. Cresset’s approach describes the electrostatic environment around a ligand or protein as a molecular interaction potential (MIP) or field. The MIP describes all of the energetically important interactions that a ligand can make with a protein, and viewing the MIP of a protein provides clear insights as to why some ligands bind more strongly than others. Describing molecules in terms of electrostatics rather than structure, enables us to sensibly compare molecules from different series.

Electrostatic similarity calculations inform small molecule discovery

Cresset has a patented method to compare the molecular interaction potentials for two molecules and compute a similarity. Field similarity is used to:

  • Design new molecules
  • Scaffold hop to new areas of chemical space
  • Understand and decipher SAR
  • Find new lead structures

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