Welcome to the June Cresset newsletter.
Publication Features: ACS Medicinal Chemistry Letters
We are delighted to have two of our new papers featured in ACS Medicinal Chemistry Letters.
“Active Learning FEP Using 3D-QSAR for Prioritizing Bioisosteres in Medicinal Chemistry” was selected as the cover page.
Also published, and featured on the supplement cover is “Application of Free Energy Perturbation (FEP) Methodology for Predicting the Binding Affinity of Macrocyclic JAK2 Inhibitor Analogues of Pacritinib.”
We have made both available with open access licence, for free download.
Targeted protein degradation – blog series
We are excited to announce the first of a series of blogs centred around the subject of targeted protein degradation (TPD).
In the first of the series, we discuss the use of library enumeration to build virtual compound libraries using both prebuilt and custom reactions to ‘synthesize’ heterobifunctional molecules for targeted protein degradation.
Flare™ AI-powered coding assistants
Cresset are leading the digital revolution in molecule design, combining cutting-edge science with AI/ML to enable our customers to discover new compounds faster and more efficiently. We’re excited to introduce new AI-powered assistants within Flare, our complete solution for ligand-based and structure-based design.
These assistants are designed to elevate the user experience, making advanced computational tasks more accessible through low-code and no-code solutions.
Free Energy Perturbation (FEP) – new resources
Our new FEP web page is now live!
Here you’ll find a wealth of helpful resources including case studies, publications and webinars, as well as insights into the requirements for running an FEP project, and how you can use Flare FEP to accelerate your own discovery projects.
You can also download our new Flare FEP brochure and enquire about how our Discovery CRO scientists can help you with your projects.
Event: RICT (Rencontres Internationales de Chimie Thérapeutique) 2025
We are looking forward to exhibiting at the 59th International Conference on Medicinal Chemistry (RICT) in Orléans, France on 2-4 July.
Cresset Discovery Scientist Natercia Braz will be presenting a poster:
“Application of Flare Relative Binding Free Energy (RBFE) for predicting the binding affinity of macrocyclic JAK2 inhibitors.”
If you’re attending, come and visit us at stand #9 to learn more about how our solutions can help you advance your discovery projects.
Teach me in 10 Webinar – Harnessing Digital Innovation with Flare
If you missed our recent webinar in conjunction with Technology Networks, Product Manager Dr Sofia Bariami discusses the latest innovations in the recent Flare V10 release.
Sofia walks through the innovative new features and AI-driven tools enabling faster progress through to discovery targets.
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.
Milner Therapeutics Symposium
30 June | Cambridge, UK
RICT 2025
2 – 4 July | Orléans, France
GRC Computer Aided Drug Design
13 – 17 July | Maine, USA
ACS Fall
17 – 21 August | Washington DC, USA
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