September 2024 Newsletter
Posted
by Alana Thompson
on
Unlocking AI's potential in drug discovery, Torx Software Q2/Q3 release, and join our hands-on workshop in Boston in November
News
August 2024 Newsletter
Welcome to the August Cresset Newsletter
This month we demonstrate charge changes in FEP (free energy perturbation) calculations along with new analytical features now available in Flare™ FEP. We also share news of further collaboration with Enamine supporting research into Targeted Protein Degradation, we discuss the challenges of data sharing in small molecule discovery and how to overcome these using Torx® Software and highlight a paper comparing bioisostere evaluation methods including Cresset's bioisostere replacement solution, Spark™.
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New Enamine collaboration to enable design of Targeted Protein Degraders
Cresset® are delighted to announce a further collaboration with Enamine Ltd.
The integration of the new Enamine TPD-related Linker Library in Spark, our bioisostere replacement tool, allows for the searching of known degrader linkers, which are usually larger and more flexible than typical fragments found in existing libraries.
Latest Torx® Software blog – connecting your discovery data and systems landscape
Read our new Torx Software blog to learn more about how Torx has been created from the ground up to easily interface with a wide variety of data sources, systems, and services, breaking down silos and ensuring decisions are made in data rich environments.
The Torx platform acts as a central hub for the sharing of information, streamlining processes and optimizing efficiencies across the entire DMTA cycle.
Charge changes and new analytical features in Flare™ FEP
The release of Flare V9 has brought a range of new features and enhancements. A significant improvement in Flare FEP is the ability to perform perturbations with ligands which have different charge states within the same FEP graph.
In this article, we present the results from an FEP calculation demonstrating a charge change between ligands in the TYK2 dataset1 and highlight the latest analysis features which are new in Flare V9.
Flare V9 released: Webinar Recording
With the exciting new Flare V9 release we hosted a webinar outlining the new science, features and methods available for all users. If you missed the session or would like to rewatch, the recording is available here.
ACS Fall 2024
We were pleased to attend the annual ACS Fall meeting in Denver, USA this August.
If you missed us or would like to read more, a copy of the poster presented at the conference titled 'Applying Flare FEP to accurately capture ligand binding affinities for G protein-coupled receptors (GPCRs)' is available to download here.
This month, we highlight the paper 'Side chain virtual screening of matched molecular pairs: a PDB-wide and ChEMBL-wide analysis' from Matthew P. Baumgartner and Dave A. Evans.1
The authors generated a large data set of ‘R-group replacements’ to carry out large-scale comparisons of bioisostere evaluation methods. The results clearly showed Spark as the best bioisostere replacement tool on the market – “Spark outperformed (by quite a large margin) all of the other methods tested.”
View the blog and access the paper
1Journal of Computer-Aided Molecular Design; Baumgartner, M.P., Evans, D.A. Side chain virtual screening of matched molecular pairs: a PDB-wide and ChEMBL-wide analysis. J Comput Aided Mol Des 34, 953–963 (2020). https://doi.org/10.1007/s10822-020-00313-1
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.
EFMC-ISMC 2024
1 - 5 September 2024 | Rome, Italy
13th RDKit UGM 2024
11 - 13 September 2024 | Zurich, Switzerland
7th Artificial Intelligence in Chemistry Symposium
16 September 2024 | Cambridge, UK
24th EuroQSAR
22 - 26 September 2024 | Barcelona, Spain
CDD European Life Science Community Meeting
25 September 2024 | Cambridge, UK
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
[VIEW OUR UPCOMING EVENTS SCHEDULE]