June 2023 Newsletter

Welcome to the June Cresset Newsletter

Hello and welcome to your latest monthly update from Cresset. In this month's newsletter, we're very pleased to announce the release of Torx® 2.0, the complete Design-Make-Test-Analyze (DMTA) software solution. 

We've also released the latest version of the Flare™ Python Cookbook, offering 'ready-to-use' code snippets in support of extended functionality for molecular modeling. Scroll down to find a collection of recent articles, including a Cresset Discovery feature on anti-COVID therapeutics and a practical demonstration of Flare's Covalent docking feature

As usual, you'll also find our upcoming events listings, including a save-the-date for our 2024 User Group Meeting (UGM).

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Torx® 2.0 - new release of the unique molecule life cycle platform

Torx 2.0

The release of Torx 2.0 extends the platform’s scientific reach and capabilities to deliver seamless integration across the drug discovery Design-Make-Test-Analyze (DMTA) cycle. New features include covalent docking enabling a wider range of projects to benefit from the integrated 3D pose generation, as well as integration with CAS SciFinder and live merging of data from multiple corporate repositories. 

Furthermore, a new holistic view enables visualization of existing tests and scheduling of new tests for individual, sets, or all project compounds. The cloud-native Torx is the only complete DMTA solution on the market.

Flare Python Cookbook V3 released: access new 'ready-to-use' recipes

Flare Python Cookbook Newsletter ImageThe Flare Python API gives full access to the scientific capabilities of molecular modeling platform, Flare, enabling users to work more efficiently by creating their own workflows, automating common tasks, and expanding the platform with python modules and custom controls.

To support novice python users in taking advantage of this extended functionality, we created the Flare Python Cookbook, a collection of ready-to-use ‘recipes’ (simplified code snippets) each of which performs a specific task that can be run directly from the Flare GUI. As part of our latest Flare Python Cookbook V3 release, the newly added recipes support users in focusing on the most relevant results, better visualizing their ligands, and powering up their SAR prediction capabilities.

Accelerating SARS-Cov-2 drug discovery with Free Energy Calculations and Bioisosteric Replacement Studies 

Cresset Discovery COVID case study newsletter imageAlthough the World Health Organization (WHO) has declared that Covid-19 no longer represents a global health emergency, the threat from the SARS-Cov-2 virus remains, and research continues into new anti-COVID therapeutics. 

Cresset Discovery scientist Giorgia Zaetta looks at the application of Free Energy calculations to elucidate the binding affinity of compounds with known experimental activity to the Mpro protein. By applying de novo design expertise to optimize bioisosteric replacement, the study resulted in new designs predicted to be more active than the starting point.

Torx Make: Real-time collaboration between Biotech and CRO for simplified communication and workflow management 

Torx Make Webinar Newsletter Image

Torx Make, available as a standalone module can be used to facilitate secure, real-time dialogue between biotech companies and CROs (contract research organizations) around the world, bringing enhanced features to optimize and simplify processes while maximizing budgets.

Join us on June 27 for an informative webinar where Torx Application Scientist, Simon Lanceron will discuss how Torx Make can revolutionize the Biotech/ CRO relationship to enable complete tracking and management of synthesis projects.

Performing chemical modifications using the Library Enumerator in Flare™

Flare Library Enumerator Newsletter ImageThe correct assignment of the tautomeric and protonation states of ligands is critical for successful molecular modeling experiments in both ligand-based and structure-based design approaches, as it may have a significant effect on the shape and electrostatic properties of the ligands.

Not only does Flare™ enable the automatic processing of ligands, but thanks to the Library Enumerator tool, users can further fine-tune the tautomeric or protonation state for specific ligands, based on your knowledge of the chemical series under study. Discover how this powerful feature, based on the RDKit enumeration method, can enable the fast generation of in silico chemical libraries and arrays, within Postdoctoral Scientist, Oliver Hills’ recent article.

You have a crystal structure, but what do you do with it and how do you use it?

Cresset Discovery protein preparation newsletter imageThe increasing availability of protein crystal structures continues to have a huge effect on drug discovery, improving the ability to recognize key protein-ligand interactions. The ability to generate bespoke crystallographic data on a project can highlight additional chemistry opportunities that can propel a project forward in new directions. 

However, like all data, the information must be processed and analyzed to ensure the reliability of the structure and that the maximum information is obtained. Learn more about the method of protein preparation, and how Cresset Discovery can help you enhance your protein preparation process.

Covalent docking in Flare™ V7: new covalent warheads

Flare Covalent Docking newsletter imageThe recent Flare V7 release included an expanded choice of docking workflows, with more flexibility, in support of more accurate protein-ligand binding predictions. One of the popular methods, Covalent docking, is useful in scenarios where you have a ligand containing a reactive functional group that could form a covalent bond with a nucleophilic residue in your protein.

In our Application Scientist, Jessica Plescia’s recent article, we demonstrate how the covalent docking workflow can be used, with practical examples based around the aldehyde, pentafluorobenzene sulfonamide, and activated ketone warheads, newly introduced within Flare V7.

Cresset User Group Meeting 2024

Cresset UGM newsletter image

We're very excited to announce that the annual Cresset User Group Meeting is set to return in 2024. After a pandemic-enforced break over recent years, we’re delighted to invite Cresset software users and non-users once again, to hear Cresset scientists present our latest science and technology, supporting chemists across a full range of industries to design the very best molecules. 

Stay tuned for further information, but for now, please mark your calendar with the following dates and venue information:

  • 18th – 19th June 2024
  • Renaissance Brussels Hotel, Belgium

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.

RICT 2023

9th Annual CCPBioSim Conference: Biomolecular Simulations for a Better World
10 - 12 JULY | LEEDS, UK

Gordon Research Conference: Data Analytics and Computational Modeling for Next Generation Molecular Design
16 - 21 JULY | VERMONT, USA 


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