Welcome to the January Cresset Newsletter
Webinar: Active Learning FEP using 3D-QSAR for prioritizing bioisosteres in medicinal chemistry
Join us on Thursday 27th February for our insightful webinar where we will explore an advanced active learning workflow for drug discovery, demonstrated through human aldose reductase inhibitors. This approach combines 3D-QSAR and Free Energy Perturbation (FEP) to efficiently identify the strongest-binding bioisosteric replacement with minimal computational cost.
Read the full abstract and register here
AI in Drug Discovery
Join us at AI in Drug Discovery, 10th to 11th March in London. Dr Mutlu Dogruel, VP AI Solutions will be presenting on ‘AI at Cresset: Enhancing Efficiency, Empowering Decisions’ focusing on streamlining workflows, introducing the new AI assistant and exploring new frontiers.
10th March, 13:30
Learn more and register to join here
Torx® Design – upcoming release
The next Torx Design release will introduce a more efficient compound creation process, featuring a canvas for drawing or pasting multiple structures. After completing your sketch, you’ll have the option to split the molecules into individual designs or keep them as a single entry, streamlining the sketching process and making it easier to create multiple compounds based on the same core scaffold.
Learn more about Torx Software
A hidden gem of the Flare™ V10 release
The upcoming V10 release of Flare will introduce several powerful features, including Absolute FEP (Free Energy Perturbation) and Protein-Protein Docking, but one standout is covalent template docking. This feature allows the docking process to leverage the known pose of a “template” ligand, aligning structurally related compounds to it based on shared substructures. This pre-alignment creates a more accurate starting point for docking, leading to more reliable results. Stay tuned for more on the V10 release!
Publication: Adaptive Lambda Scheduling – a Method for Computational Efficiency in FEP Simulations
We’re delighted to share our latest publication, Adaptive Lambda Scheduling: A Method for Computational Efficiency in FEP (Free Energy Perturbation) Simulations. In this open access paper, we present a novel approach for computing the minimum number of intermediates necessary for the alchemical transformation central to the method for calculating relative free binding energy.
Download the paper here
Good Business Fortnight
Cresset are proud to be accredited by the Good Business Charter, which recognizes responsible business behaviors. From 3rd to 14th February the Good Business Fortnight from GBC celebrates the outstanding efforts of businesses across the UK in championing responsible practices and making a positive impact on society and the environment. Learn more
External Conferences, Exhibitions & Events
Cresset are due to attend, exhibit and/or present at the following events. Further information can be found via our upcoming events schedule.
BioAsia 2025
24th to 26th February 2025 | Hyderabad
Active learning FEP using 3D-QSAR for prioritizing bioisosteres in medicinal chemistry
27th February 2025 | Online
2nd Conformational Design in Drug Discovery
3rd March 2025 | Cambridge
Chemistry at the Crick
4th March 2025 | London
AI in Drug Discovery
10th March 2025 | London
2nd Nordic Conference on Computational Chemistry
18th March 2025 | Mölndal
ACS Spring
23rd March 2025 | San Diego