Cresset March 2023 Newsletter

Mar 21, 2023

Explore the upcoming features within the upcoming Flare v7 software release, alongside a range of exciting news and updates in the Cresset March newsletter!

Posted by Cresset

Welcome to the March Cresset Newsletter

Hello, and welcome to your latest monthly update from Cresset.

Our main feature this month is around the upcoming updates to our popular Flare™ software platform. Our in-house team of scientists and developers have been busy upgrading the platform with some exciting new features and scientific capabilities, ahead of the upcoming version 7 release.

Continue reading to find out how our discovery scientists can support your drug discovery projects through outsourced Free Energy Perturbation (FEP) calculations. We’ve also got three webinars to share with you (one upcoming next month), an additional Flare feature on R-Group Analysis, and a reminder that our academic offering is open to licensing applications.

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

Flare v7: A Sneak Peek

Flare™, Cresset’s single platform for ligand-based and structure-based drug design is continually being improved by our expert team of scientists and software developers, in response to customer feedback and to provide users with access to the very latest molecular modeling methods.

Ahead of the upcoming version 7 updates, our Head of Products, Giovanna Tedesco, has published a sneak peek article, exploring the new features to be included in this latest update. New Flare functionality will include:

  • The ability to run multiple experiments in parallel
  • Ensemble covalent docking
  • Expanded capabilities for building quantitative SAR models
  • More accurate results for FEP and Molecular Dynamics using methods such as Grand Canonical Monte Carlo
  • A more appealing and simpler-to-use graphical user interface (GUI)

Outsource your Free Energy Perturbation (FEP) Calculations

Free Energy Perturbation (FEP) calculations are an advanced technique that can be used for accurate protein-ligand binding affinity predictions. The specialist expertise in this area held by our Cresset Discovery scientists, combined with our internal computing resources makes outsourcing this area of research a favorable option.

Find out how our specialist modelers can apply FEP calculations to your drug discovery project to prioritize the best candidates for synthesis, helping you to reduce bottlenecks, prioritize your chemistry resources and propel your project forwards.

R-Group Decomposition and Analysis in Flare

R-Group Analysis (RGA) in Flare can be used to rapidly analyze the substitution pattern of a chemical series, and identify all R-group variations around a common core. The function enables users to understand the structural features that correspond with high activity, which is helpful in identifying active molecules that may have been missed in the initial medicinal chemistry design and synthesis stages.

In his latest article, Cresset’s Application Scientist, Ryuichiro Hara, explores how this feature can be applied, utilizing a full range of visual techniques for analyzing results. [Read more]

In Support of Academic research and Student Studies

We are very pleased to offer continual support for students, academics and university course tutors, through a range of dedicated software licensing options. For any student intending on using the software for wholly academic purposes, we provide free access to Spark™ and Flare™ Designer. The same applies to course tutors, while we also offer flexible licensing terms for academic research, including PhD studies.

The Cresset Discovery team are also on hand to provide collaborative support to academic research, from grant applications through to in silico methods. [Explore our academic offering]

Webinar Catch-up: Drug Repurposing for Ovarian Cancer

Earlier this month, Professor Nikola Bowden from the University of Newcastle joined Cresset’s Director of Discovery, Martin Slater to discuss a world-first initiative to screen new drugs for ovarian cancer. Effective new therapies are urgently required and the development of repurposed drugs for ovarian cancer targets offers an attractive option.

Thank you to all who attended the webinar. If you missed the session, you can request the recording of this, and other recent discovery webinars, via our website.

Next Month’s Webinar: Molecular Dynamics for Docking Experiments

There are just two weeks left to go until our Application Scientists, Abhi Kayal and Ryuichiro Hara present during the latest episode in a series of Cresset Software-focused webinars. Centered on the topic of computational docking, they’ll together explore how Molecular Dynamics (MD) simulations can be used to generate more biologically-relevant docking results, based on an ensemble of protein confirmations.

Limited places remain bookable for this session, taking place on Thursday 6th April.

CAS SciFinder and Torx Design-Analyze Newsletter Image

Connected Chemistry: Choosing the Most Promising Drug Candidates from your hit list

With access to more information than ever before, and newer methods such as AI and machine learning, research scientists can generate many possible candidates for their drug discovery projects. In support of making informed decisions around which molecules to progress through the DMTA cycle, Torx® helps chemists bring together all available information and work more efficiently.

In this recent Torx webinar, we explored how the Torx CAS SciFindern plugin enables users to access key insights around IP position and synthetic feasibility, and present these findings alongside other physico-chemical properties and 3D pose.

Career Opportunities

Interested in working for a rapidly growing company, focused on helping organizations improve human health by developing better treatments for critical diseases?

The successful applicant for our Marketing Manager for Torx role will drive new lead acquisition and retention of existing customers for this exciting, rapidly growing Design-Make-Test-Analyze software brand.

We’re also hiring for a full variety of other roles, suited to experienced computational chemists.


Upcoming Conferences, Exhibitions & Events

The BMCS Mastering MedChem VII: 7th RSC-BMCS Symposium on Mastering Medicinal Chemistry
22 MARCH, 2023 | LONDON, UK

ACS Spring 2023 Crossroads of Chemistry

7th RSC-BMCS/ SCI Symposium on Ion Channels as Therapeutic Targets
27 – 28 MARCH, 2023 | CAMBRIDGE, UK

Drug Discovery Chemistry
10 – 13 APRIL, 2023 | SAN DIEGO, USA

Paperless Lab Academy 2023 Europe – 10th Edition
18 – 19 APRIL, 2023 | BAVENO, ITALY

Yorkshire Bio-Partnering 2023

34th Medicinal Chemistry in Eastern England



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