Come and meet the Cresset team at BiotechX Europe and discover how our advanced computational chemistry technologies drive innovation across every stage of the discovery workflow. Cresset CSO, Mark Mackey will be presenting “Active Learning FEP for prioritizing bioisosteres in medicinal chemistry” on Monday, 6th October at 15:30.
BiotechX Europe – Active Learning FEP presentation
Whether you are interested in exploring the latest in silico & AI modeling techniques, seeking powerful solutions to accelerate your research, or looking to forge impactful scientific partnerships, our experts are ready to meet you.
FEP in 2025: We’re going to need a bigger drug discovery toolbox…
The application of FEP (Free Energy Perturbation) continues to grow, and as our understanding of the technique develops, then so does the approach to running more-accurate simulations.
Principal Application Scientist Stuart Firth-Clark takes a look at the many advances in FEP that we have seen over the past five years, since his popular blog post written in 2019 where he first introduced the technique and the broader concepts needed when running these calculations.
Webinar – A study to test the predictive abilities of FEP
We invite you to join us for an insightful webinar where we use a new TYK2 dataset to test the predictive abilities of Free Energy Perturbation (FEP).
Methods covered, including Molecular Dynamics, 3D-RISM and RBFE (relative binding free-energy) will be used in order to demonstrate how Flare FEP can quickly provide valuable insights in discovery projects.
BioSpace Insights – 2nd ‘Denatured’ podcast
In the second podcast, Cresset CSO, Mark Mackey and VP of AI, Mutlu Dogruel again join BioSpace’s Head of Insights, Lori Ellis to discuss the strengths of AI, and its potential to reduce pre-clinical costs.
While highlighting how AI can be used to efficiently screen billions of virtual molecules against a known disease target, they also caution that there are major limitations in predicting complex biological properties like toxicity due to insufficient data.
Predicting the potency of macrocyclic JAK2 inhibitors
We spotlight our recent open-access paper presenting a prioritization workflow for macrocyclic designs. We demonstrate the application of Electrostatic Complementarity™, 3D QSAR, and Free Energy Perturbation (FEP) methods, all available in drug design solution Flare, to provide valuable insights that help prioritize ligand designs, increasing the success rate when pursuing challenging designs for synthesis.
Knowledge Base – resources to help you succeed
We are delighted to share details of how to register for our Knowledge Base, a complimentary resource designed to help you get the most out
of our software. The 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.
Event – New York Area Group for Informatics & Modeling
We were delighted to be the Platinum Sponsor of the recent NYAGIM Q3 event, hosted at the New York Academy of Sciences.
The session featured Dr. Dan Sindhikara’s expert insights on cutting-edge progress and ongoing challenges in computational macrocyclic peptide design, followed by a ‘happy-hour’ of networking and discussion.
Revolutionizing drug discovery with AI
If you enjoyed our recent webinar on the topic of Revolutionizing Drug Discovery with AI, keep an eye on your inbox as we will be announcing further upcoming webinars where we will be taking a deep dive into some of the topics covered, including AI co-pilots, AI-generative chemistry and AI-driven ADMET prediction.
Catch up with our webinar on-demand and to learn more about how Cresset AI is shaping the future of computational chemistry, visit our website.
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.
MassBio Align Summit 2025
7 October | Boston, USA
BioTechX Europe 2025
6 – 8 October | Basel, Switzerland
What Drug Hunters need to know about Computational Chemistry 2025
14 – 15 October | London, UK
Precision in drug discovery preclinical summit San Diego 2025
16 – 17 October | San Diego, USA
Webinar – A Flare FEP study identifying ‘new’ active ligands for TYK2
22 October | Online
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