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September 2024 Newsletter

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

1055x250_Boston Events_November_2024 Screen Assets

Join us on November 12th in Cambridge MA, from 1pm when we'll be hosting a hands-on workshop where we will explore:

  • Rapid approaches to new scaffold generation
  • Qualitative analysis of structure-activity relationships (SAR)

Following the workshop, we will delve into how digital transformation is reshaping the industry and explore the ways in which Cresset is helping to catalyze that change.

We'll conclude with a relaxed happy hour reception.

We hope to see you there! Register here


Cresset AIUnlocking AI’s Potential in Drug Discovery: A Roadmap to Scalable Solutions

In this new article featured in Drug Discovery World, Cresset’s VP of AI Solutions, Dr Mutlu Dogruel discusses the transformative potential of AI, highlighting the current challenges and potential solutions to implement AI in the drug discovery process.

Read the full article


Torx Q2 Q3 release notesTorx® Software – new Q2/3 release

We are delighted to announce that the latest Q2/3 Torx Software release is now available. Torx enables users to combine 2D and 3D structure elements with predicted physicochemical properties and actual results data to drive meaningful decisions related to design outcomes.

Exciting new features include a new ticket grouping feature in Torx Make, and new R-group analysis feature in Torx Analyze.

View the video showing highlights of the latest release


CDD Torx Octant WebinarWebinar 16th October: Enhancing Small Molecule Discovery – A Customer Perspective on Integration of Torx Software and CDD Vault®

Join us for a collaborative webinar where we explore the powerful combination of Torx Software and CDD Vault. Dr. Tao Zheng and Dr. Marco Falcioni of Octant, a customer of both CDD Vault and Torx, along with product specialists Mari Goldsmith (Torx) and Dr. Kelly Bachovchin (CDD) will discuss Octant's implementation of CDD Vault and Torx in their DMTA workflow, and the benefits that the integration brings them.

Wednesday 16th October 2024 at 8:00 AM (PT) | 11:00 AM (ET) | 4:00 PM (BST) Register here


Advancing understanding of neurodegenerative diseases newsletter imageAdvancing understanding of neurodegenerative diseases using computational methods

Understanding the progression of neurodegenerative diseases such as Alzheimer's, amyotrophic lateral sclerosis (ALS)/ motor neurone and Parkinson's is a key focus of research.

Here we revisit an article first published in Genetic Engineering and Biotechnology News where we discuss some of the challenges in the determination of the formation of fibril protein structures which are characteristic of neurodegenerative diseases.

We explore how Cresset Discovery CRO applies computational approaches that can advance this understanding, guiding the way towards early and accurate diagnoses.


Publication Spotlight Cresset newsletter image

Electrostatic complementarity newsletter imageOptimizing the binding of an odorant binding protein to a pyrethroid using electrostatic complementarity

Electrostatic interactions are a key contributor to the enthalpic component of the binding free energy and are, therefore, an important consideration when optimizing binding affinity. In this article, we will showcase the power of Cresset’s Electrostatic Complementary™ (EC) method for ligand and protein design, calling attention to the impactful application of EC in a real-world protein engineering use case.

Read more


Discovery of High-Affinity Amyloid Ligands Using a Ligand-Based Virtual Screening Pipeline

Neurogenerative diseases are often characterized by the formation of insoluble protein aggregates from amyloidogenic proteins, and Alzheimer’s disease is specifically characterized by the deposition of amyloid plaques. Amyloid ligands are useful for ex vivo applications in disease diagnosis, including for imaging and characterizing amyloid deposits or monitoring protein aggregation.

A recent publication co-authored by Cresset CSO Mark Mackey, presents a ligand-based virtual screening pipeline for the discovery of high-affinity amyloid ligands, exploiting the wealth of amyloid ligand data available within scientific literature.

The five highest affinity ligands identified all had nanomolar dissociation constants, representing a 10.9% hit rate for this virtual screening pipeline.

Learn more


Upcoming Event Posters and Presentations

Further details can be found via our upcoming events schedule.

Poster image 24th EuroQSAR Barcelona24th EuroQSAR | Barcelona

Poster: Enzyme dynamics and binding free energy predictions: Optimizing a suitable workflow for Hematopoietic Progenitor Kinase 1 (HPK1) using Flare™ FEP.

View poster

Poster image Discovery on TargetDiscovery on Target | Boston

Poster: New modalities for 3D virtual screening of ultra-large chemical spaces.

 

 

View poster

MGMS Computational Drug Design StevenageMGMS: Computational Drug Design
Stevenage

Poster: Active learning FEP using 3D-QSAR for prioritizing bioisosteres in medicinal chemistry.

 

View poster

 


9th GPCRs in Medicinal Chemistry, Verona

Presentation: Accurate predictions of binding free energy for G protein-coupled receptors (GPCRs): capturing lipid exposed binding interactions in P2Y1

4th October, 13:40 – 14:00, Giovanna Tedesco, VP of Products. View event

BioTechX Europe, Basel

Presentation: Accelerate drug discovery with secure, real-time collaboration across the DMTA cycle

9th October: Cheminformatics: 15:30, Simon Dawson, Principal Product Manager. View event


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 2024
30 September - 03 October 2024 | Boston, USA

Highlights in Medicinal Chemistry V
01 October 2024 | London, UK

Labs of the Future Europe
01 - 02 October 2024 | Beurs Van Berlage, Amsterdam

Drug Discovery 2024
02 - 03 October 2024 | London, UK

9th GPCRs in Medicinal Chemistry
02 - 04 October 2024 | Verona, Italy

Computational Drug Design - A Tribute to Frank Blaney
04 October 2024 | Stevenage, UK

BioTechX Europe
09 - 10 October 2024 | Basel, Switzerland

Festival of Biologics
15 October 2024 | Basel, Switzerland

18th German Conference on Cheminformatics (GCC 2024)
03 - 06 November 2024 | Bad Soden, Germany

Digital transformation with connected chemistry: Applying a virtuous cycle for smarter drug design
12 November 2024 | Cambridge, MA

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