BioTechX Europe 2025
The presentation “Active Learning FEP Using 3D-QSAR for Prioritizing Bioisosteres in Medicinal Chemistry” by Dr. Mark Mackey was a great success at BiotechX Europe in early October. The engaging discussion and positive feedback underscored the relevance and impact of this research in modern computational chemistry.
For those who missed it, this presentation will be featured in poster format at Drug Discovery Chemistry Europe, offering another opportunity to explore the methodology and its applications in depth.
Scientific resources – access all the latest
The Science Resources section of our website hosts a wealth of information for those looking to learn more about our solutions, demonstrating how they solve complex molecular discovery challenges, helping you to reach your goals faster and more efficiently.
Catch up with our latest blogs, including discerning binding modes of diverse DPPIV binders in the absence of structural information on the target.
View resources
Coming soon – MolGenAI generative chemistry in Flare V11
We’re getting ready for the release of Flare V11 and Cresset Engine Broker V3.5. One of our most exciting and comprehensive releases to date, it will contain a range of new features and enhancements for users across all licensing levels.
New in V11, MolGenAI is a generative chemistry tool available as an add-on to Spark™. It enables users to generate novel molecules using the REINVENT4 technology focused on the chemical diversity of interest. Other new features include AI assistants, constrained protein-protein docking as well as a large number of enhancements for free energy perturbation, dynamics, and modeling of peptides.
Look out for more details coming soon.
Cresset AI webinar series
Following our recent webinar “Revolutionizing Drug Discovery with AI“, we are delighted to share initial details of our upcoming AI mini-series, where we will delve deeper in a few of the topics covered in the original session.
Topics will include:
- Getting the Most from Flare’s AI Copilots: Tips and Insights
- AI-Powered Molecule Creation: Generative Chemistry Meets Flare
- Cresset AI ADME: Property Prediction Powered by Machine Learning
Look out for more information in the coming weeks.
In silico methods for ranking ligand-protein interactions & predicting binding affinity: Which method is right for you?
Measuring how well a ligand binds to its target is a central aim of all drug discovery programs and a range of computational methods can be used. So how do you decide which method is right for you?
In this open-access publication, Cresset scientists provide an overview of the methods available detailing the accuracy that can be achieved for each and the computational resources required.
Read publication
Knowledge Base – resources to help you succeed
The Cresset Knowledge Base is ideal for both new and experienced users, and includes training academies, webinars, scientific resources, FAQ’s and more.
We believe it will empower you to use Flare, Spark and Blaze more effectively and efficiently.
Register
Webinar – a study to test the predictive abilities of FEP
If you missed our recent webinar, we used the TYK2 system from our own Flare™ FEP benchmark experiment for prospective calculations on additional compounds.
It is based upon a case study showing the power of free energy perturbation in predicting unknown ligand binding affinities as an aid to prioritizing candidates for further work.
View the webinar on demand
See us at upcoming conferences, exhibitions & events
Cresset are due to attend, exhibit and/or present at the following events. Further information can be found via our upcoming events schedule.
Bringing discoveries to life through partnerships and enterprise
Cambridge, UK | 3 November
Drug Discovery Chemistry Europe
Barcelona, Spain | 11-13 November
29th MGMS Young Modellers Forum
Oxford, UK | 28 November
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