February 2024 Newsletter

Welcome to the February Cresset newsletter

The latest scientific developments including virtual screening ultra-large chemical spaces, new molecule design using 2D and 3D-QSAR and more.

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Prioritization of new molecule design using 2D- and 3D-QSAR studies

Robust and predictive Quantitative Structure Activity Relationships (QSAR) models can be used to both explain observed activity and to inform new molecule design. Using a dataset of 76 compounds with known experimental activity against Mpro of SARS-CoV-2, Cresset Discovery scientists built both predictive machine learning (ML) models and Cresset Field 3D-QSAR methods, to elucidate binding activity.

Read the case study.

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

Don't miss this webinar hosted by Mark Mackey, Chief Scientific Officer, Cresset and Dmytro Radchenko, Head of Parallel Chemistry, Enamine. We present Ignite™, an alternative approach for screening ultra-large chemical spaces by utilizing a knowledge of the construction of the virtual space in terms of synthons and reactions, that allows the rapid screenout of large parts of the space.

Discover how efficiency gains of more than a hundredfold can be achieved, allowing the 3D virtual screening of ultra-large spaces with relatively modest CPU resources.

Learn more and register.

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Torx® Software Q4 Update

We are pleased to bring the Torx Software Q4 update, detailing the performance improvements and additional functionality for each of the Torx modules.

Key updates include standardization of 2D molecule orientation, and enhanced 3D viewer plugin to give clearer context on docking and alignment.

View the updates.

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Whitepaper: Accelerating small-molecule drug discovery using Free Energy Perturbation calculations

Focus your laboratory testing on the most promising candidates by computationally assessing binding affinities of small molecules to their protein targets. Learn more about accelerating drug discovery using free energy perturbation (FEP) calculations in this whitepaper from Cresset with C&EN.

The whitepaper demonstrates a workflow using CDK9 inhibitors to short list promising candidates for laboratory testing, with results that have potential for even better activity than the reference molecule.

Download the whitepaper

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Flare V8: What’s new in Cresset’s molecular modeling software?

Our webinar will give an overview of the exciting new science and features in this Flare V8 release!

The latest release includes new methods and enhanced features and usability improvements to streamline workflows, along with highly visual tools for detailed analysis.

Read the full abstract and register.

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International Women and Girls in Science Day 2024

To celebrate the International Day of Women and Girls in Science on 11th February, we share insights from some of our colleagues on what inspires them in their work everyday, making a positive impact and enabling our customers to make the molecules that matter.

Watch our video.

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Cresset User Group Meeting

Registration is now open for the annual Cresset User Group Meeting taking place on Tuesday 18th and Wednesday 19th June 2024.

The 2024 edition of the event will feature high quality scientific presentations from Cresset and Torx scientists and industry guest speakers featuring the latest science and technology updates and industry hot topics such as Free Energy Perturbations and PROTACs®.

View more event information and register.

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BioNow 2024 Internationalisation Award

We are delighted and proud to be shortlisted for the Bionow Internationalisation Award! The prestigious Bionow Awards celebrate the achievements of the sector, showcasing the very best in the industry. Congratulations and good luck to all other shortlisted nominees.

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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.

9th Fragment-based Drug Discovery Meeting
03 March - 05 March 2024 | Cambridge, UK

New modalities for 3D virtual screening of ultra-large chemical spaces
05 March 2024 | Online webinar

BMCS Conformational Design in Drug Discovery 2024
07 March 2024 | Stevenage, UK

AI in Drug Discovery
11 March - 12 March 2024 | London, UK

The BMCS Mastering MedChem VIII: 8th RSC-BMCS Symposium on Mastering Medicinal Chemistry
15 March 2024 | London, UK

ACS Spring 2024
17 March - 21 March 2024 | New Orleans, USA

Computer Aided Drug Design Workshop
15 March 2024 | London, UK

ACS Spring 2024
18 March 2024 | Cambridge, UK

[VIEW OUR UPCOMING EVENTS SCHEDULE]

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