July 2024 Newsletter

Welcome to the July Cresset Newsletter

We are delighted to bring you the latest Cresset news, including the new Torx® Software case study with Octant Bio, as well as the latest release of Flare™ which now includes full integration of Spark™. You can also read how Principal Component Analysis (PCA) tools can be used in molecular dynamics for effective analysis and revealing hidden trends and download our latest Discovery CRO poster ‘New modalities for 3D virtual screening of ultra-large chemical spaces’.

Receive our monthly updates direct to your inbox:

Subscribe to newsletter

Streamline the design and optimization of small molecules with Flare™ V9

Flare V9 is now released, bringing exciting updates, including full integration of Spark™, Cresset’s bioisostere replacement solution.

New and enhanced scientific features in Flare include ensemble MM/GBSA on dynamics trajectories for binding affinity predictions, homology modeling, enhancements to Dynamics and Flare FEP calculations and much, much more.

Find out what’s new in Flare here.

Elevate your drug discovery project with Principal Component Analysis

With several aspects affecting a protein dynamic, analyzing and presenting Molecular Dynamics (MD) results can be challenging. This is particularly true when several MD should be compared, as within large Free Energy Perturbation experiments.

We explore how Principal Component Analysis (PCA) is a powerful technique to reduce our dataset dimensionality, reveal hidden trends, and highlight significant information. We show how PCA visualization tools are key for effective analysis, streamlining project outcomes.

Read more here.

Torx DMTA case study – Octant Bio

Read our latest Torx case study with California-based biotech company Octant Bio, who last year implemented the Torx DMTA platform, integrated with CDD Vault® to improve their workflow and collaboration with global partners.

Torx has done a better job than an FTE! It has really helped to save a lot of time, make seamless communication with multiple CROs and programs, and help avoid mistakes. I couldn’t live without it anymore!

Dr Tao Zheng, Medicinal Chemist, Octant

Read the case study here.

New Cresset CEO

We are pleased to announce a significant leadership transition at Cresset. Effective immediately, Dr Tim Cheeseright will assume overall responsibility for business activities and operations as CEO. With his deep understanding of our products, customers, and commitment to excellence, Tim is well-positioned to lead Cresset into its next stage of growth.

Dr Rob Scoffin will take on the new role of President, concentrating on strategic projects and partnerships to drive our business growth. Learn more here.

Milner Therapeutics Symposium

As an affiliate company of the Milner Institute, we attended the annual symposium at the beginning of July in Cambridge.

If you missed our Discovery CRO poster 'New modalities for 3D virtual screening of ultra-large chemical spaces', please download here.

RICT 2024

We were pleased to attend the annual RICT conference in Bordeaux.

A copy of the poster presented at the conference 'Prioritization of new molecule designs using QSAR models: 2D- and 3D-QSAR studies on SARS-CoV-2 Mpro inhibitors' is available to download here.

Electrostatics of the Topliss Tree

Visualize the deep changes in electrostatic and hydrophobic properties introduced by the substitution patterns recommended by the Topliss tree.

In this article, we introduce the concept of the Topliss Tree, and our downloadable resource using the XED Force field in Flare, to visualize the electrostatics for each substitution step.

Learn more here.

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.

Flare™ V9 released: Spark™ bioisostere replacement, Homology Modeling and other exciting new science and enhanced features
13 August 2024 | Online

ACS Fall 2024
18 - 22 August 2024 | Denver, USA

EFMC-ISMC 2024
1 - 5 September 2024 | Rome, Italy

13th RDKit UGM 2024
11 - 13 September 2024 | Zurich, Switzerland

7th Artificial Intelligence in Chemistry Symposium
16 September 2024 | Cambridge, UK

24th EuroQSAR
22 - 26 September 2024 | Barcelona, Spain

CDD European Life Science Community Meeting
25 September 2024 | Cambridge, UK

BioTechX Europe
9 - 10 October 2024 | Basel, Switzerland

[VIEW OUR UPCOMING EVENTS SCHEDULE]