November 2023 Newsletter

Welcome to the November 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.

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Flare FEP newsletter imageMake the molecules that matter with accurate, efficient, and easy-to-run FEP calculations

Offering an accurate, yet cost-effective predictor of binding affinity, Flare™ FEP is set to redefine the way that Free Energy Perturbation (FEP) calculations are used, thanks to the software solution’s technical prowess, cost-effective approach, and user-friendly interface.

"FEP should not be a privilege, but a standard", explains our Associate Product Manager, Sofia Bariami in her recent article.

Torx Make newsletter imageQ&A with a biotech on how Torx® Make improved their CRO outsourcing

Read about a San Francisco-based biotech's experiences with evaluation, deployment and use of Torx Make for collaboration and sharing compound information. Read the Q&A they answer questions on their experiences and the benefits Torx Make brought to their workflow. "For anyone working on chemistry and coordinating synthesis with CROs this software is a must have!" R&D IT Manager, San Francisco-based biotech.

Advancing understanding of neurodegenerative diseases newsletter imageAdvancing Understanding of Neurodegenerative Diseases Using Computational Methods

Monitoring the progression of Alzheimer's and other neurodegenerative diseases is a key focus of research. We explore some of the challenges this presents and how computational techniques are advancing our understanding in this area.

FEP subgraph analysis newsletter imageIdentifying and addressing variations in prediction precision within FEP using subgraph analysis

Subgraph analysis enables an in-depth understanding of the results of FEP calculations. This feature, available within Flare FEP, helps contribute to a broader applicability of FEP within computational drug discovery, by dissecting a complex graph of molecules into distinct clusters.

Hit expander QSAR webinar newsletter imageUsing Hit Expander and QSAR to design and score new ligands in silico

In our recent webinar, Application Scientist, Boyli Ghosh presented a case study using Flare’s Hit Expander component, to design a new library of analogues, and predict the relative binding affinity of each using predictive QSAR models. Catch up via the webinar summary and recording.

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.

XV Spanish Drug Discovery Network Meeting (SDDN)
20 - 21 November | Barcelona, Spain

27th MGMS Young Modellers' Forum 2023
24 November | Oxford, UK

Molecular Modelling Conference 2023
7 December | Wollongong, Australia

Webinar: Streamlining the design of PROTACs® and PROTAC linkers
12 December | Online


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