September 2023 Newsletter

Oct 02, 2023

Posted by Cresset

Welcome to the September Cresset Newsletter

Optimize your decision-making across the entire design-make-test-analyze (DMTA) cycle with this month’s collection of CADD software features, expert scientific opinion, and first-class drug discovery research resources.

You can subscribe to our monthly newsletter list if you’d like to receive these monthly updates via email.

300x181_streamlining_sharing_data_newsletter_imgStreamline sharing of CADD data seamlessly to accelerate your drug design process

The globalized outsourcing model of modern drug discovery is driving efficiencies across the Design-Make-Test-Analyze (DMTA) cycle, and effective communication is key to ensuring the success of these collaborations. We outline some of the challenges in sharing chemistry data and demonstrate how Cresset Discovery collaborates seamlessly with customers and external partners using the Torx® cloud-based platform.

500x500_flare_video_interview_fep_gcncmcBoost the predictivity of Free Energy Perturbation (FEP) calculations using Grand Canonical Nonequilibrium Candidate Monte Carlo (GCNCMC)

Protein-ligand binding predictions generated by FEP calculations help drug designers to improve the efficiency of their work and reach an active compound more quickly. Learn how GCNCMC can boost the predictivity of both FEP and Molecular Dynamics (MD) simulations in this recent video interview.

500x500_webinar_newsletter_imageLast chance to register! ‘Transforming the DMTA Cycle Through Enhanced Collaboration’

Does technology hold the potential to solve some of the most pressing challenges within drug discovery, such as changing working patterns and the need for efficient teamwork and open communication? Join our webinar to hear from leading industry experts. Register today.

200x200_escaping_fluorinated_chemical_spaceEscaping Fluorinated Chemical Space

As per- and polyfluoroalkyl substances (PFASs) come under the spotlight for their environmental impact, Cresset Discovery scientist Andy Smith explores potential approaches to redesigning fluorinated compounds within a changing development landscape.


200x113_torx_cdd_newsletter_imgTorx® Software announces global drug discovery collaboration with CDD Vault®

The optional integration of Torx and CDD Vault creates an automated, shared digital ecosystem, enabling rapid data transfer between platforms. Integration can be initiated with any or all of the Torx modules, enhancing efficiency and decision making across the DMTA process.

500x500_Flare_search_box_newsletter_imgQuickly accessing Flare™ functionality using the ‘Search’ box

Learn how to quickly and easily navigate the increasing portfolio of ligand-based and structure-based drug design methods in Flare.



Dr Rob ScoffinSkeletal editing and removing the gap between CADD/AIDD and synthesis

What are the future possibilities of customized medicines? The near-term applications are interesting in that they narrow the gap between what the computational scientists can design in terms of the perfect molecule and what synthetic chemists are able to make, which should lead to better, safer and faster-to-market medicines. Rob Scoffin, Cresset CEO, discusses how CADD could complement skeletal editing.

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.

Discovery on Target
25 – 28 September | Boston, USA

Augmented Intelligence in Drug Discovery Xchange West Coast
28 September | San Francisco, USA

Next-Generation Undruggable
03 October | Boston, USA

SCI Young Chemist’s Panel – What Drug Hunters need to know about Computational Chemistry
03 – 04 October | London, UK

Webinar: Identifying leads with targeted selectivity through virtual screening – optimizing the starting point to predict the molecules most likely to succeed
12 October | Online

Exploring Chemical Space
17 October | London, UK

Drug Discovery 2023: Diverse Thinking: New Perspectives
18 – 19 October | Liverpool, UK



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