Welcome to the December Cresset Newsletter

Webinar: Combating antibiotic resistance through ligand-based and structure-based virtual screening 

Last chance to register! Join us on Tuesday 3rd December at 2pm GMT, for the next technical webinar in our series.

Virtual screening has become a routine and indispensable tool in the drug designer’s toolbox, offering a reliable method for optimizing lead compounds and accelerating the development of new therapeutics. Throughout this webinar, we will showcase how Cresset’s advanced virtual screening technologies were harnessed to identify inhibitors on an emerging antibacterial therapeutic target.

Register here

Coming soon – Flare™ V10

Flare V10 will help you to solve complex problems faster and smarter than ever before.

Leverage the power of Protein-protein docking to model complexes from individual protein structures, to guide the initiation of complex experiments.

Employ Gradient-Boosting QSAR to improve the prediction accuracy of your models and combine it with the ‘Domain of Applicability’ (DoA) feature, that evaluates whether a molecule lies within the chemical space of your training set, ensuring more reliable and interpretable predictions. Utilize Protein-ligand Interaction Fingerprints (PLIF) to cluster molecules of interest based on their interactions with the protein, identify trends, key binding motifs, and structure-activity relationships.

Revolutionize the way you work with Free energy methods, by taking advantage of Absolute FEP calculations. Get robust estimates of binding affinities and explore the binding potential of novel compounds with high accuracy. Combine it with Relative FEP into smart workflows, to rank and prioritize lead candidates and step into hit identification.

Flare V10 aims to empower your research with cutting-edge tools and capabilities to solve the toughest problems in drug design. Stay tuned for its release!

Driving Innovation from Biology Insight to Novel Therapeutic with Computational Solutions 

How can you harness the power of computational chemistry to reach your next milestone faster, and more cost effectively?

Our eBook, in collaboration with Genetic Engineering & Biotechnology News, demonstrates how integrated in silico solutions accelerate drug discovery, and how Cresset’s complete synergy between computational tools and application expertise, along with seamless sharing of project data, helps you to deliver innovation in small molecule discovery.

Download the Ebook from GEN

Water Analysis resources

Throughout November we were pleased to feature a series of useful resources for Water Analysis

• Webinar recording: Understanding water behavior for enhancing drug design
• Check sheet: Water in a PDB structure check sheet for analysis
• Article: Macrocycle inhibitor BRD-810 binding site exploration, preparation and drug design using Flare water analysis 3D-RISM

Request a copy of the recording and check sheet here and review the article here.

Digital transformation with connected chemistry: Applying a virtuous cycle for smarter drug design

Thank you to those who joined us in Cambridge MA, for the event. The event featured two hands on workshops focusing on Rapid approaches to new scaffold generation and Qualitative analysis of structure-activity relationships (SAR) with Activity Miner™ and Activity Atlas™. Look out for further events being announced soon.

If you would like to learn more, request a demo here

Aragen & Torx® Software webinar

If you missed or would like to watch it again, we’re pleased to provide a recording of the collaborative webinar with Aragen Life Sciences.

Throughout the session we discussed how Aragen utilize Torx Software to support their mission of changing the ‘optic’ and perspective – from CRO to collaborator, differentiating them from other discovery partners.

Request the recording

Bioisosteric Replacement of Macrocycles

Macrocycles are chemically difficult systems both to synthesize and model, but are often difficult to replace whilst maintaining the observed biological activity.

We explore the challenges, and highlight a published example using Cresset technology to identify a novel core when starting from a macrocycle system.

Read the article

External Conferences, Exhibitions & Events

Cresset are due to be attending, exhibiting, and/or presenting at the following events. Further details can be found via our upcoming events schedule.

28th MGMS Young Modellers’ Forum
29 November 2024 | Oxford

Combating antibiotic resistance through ligand- and structure-based virtual screening
3 December 2024 | Online

BioAsia
24 February 2025 | Hyderabad

2nd Conformational Design in Drug Discovery
3 March 2025 | Cambridge

Chemistry at the Crick
4 March 2025 | London

AI in Drug Discovery
10 March 2025 | London

2nd Nordic Conference on Computational Chemistry
18 March 2025 | Molndal

ACS Spring
23 March 2025 | San Diego