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This month, explore how computational methods can be applied to PROTAC design, as well as how virtual screening can be used to identify leads with improved receptor subtype selectivity. You can also download our latest resources – the electrostatics of heterocyclic rings and the Topliss tree. And don’t miss your opportunity to register for the upcoming Cresset User Group Meeting in Brussels.
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Identifying leads with selectivity for Cannabinoid receptor 2 from Cannabinoid 1 bindersVirtual screening can provide a starting point in the search for potential hit molecules and can be carried out using crystallographic ligands without preparatory modeling. However, by combining structure-based computational methods and knowledge of structural biology and chemistry, with ligand-based computational methods, we can optimize the starting point for a virtual screen.
Learn more in this case study and catch up with our webinar where we demonstrate how the analysis of the starting point and correct triaging of results can identify leads with improved receptor subtype selectivity.
Request the webinar recording and receive a pdf of the full case study.
We explore how computational methods can be applied to proteolysis targeting chimera (PROTAC) design, to effectively tackle some of the challenges that these bifunctional molecules present.
We illustrate how Flare™ can be used to generate new ideas for PROTAC linkers and for exploring ideas for improving properties and protein interactions, aiding in the development of highly active and selective compounds.
View the electrostatic and hydrophobic properties of common heterocyclic rings and visualize and gain new insights into the changes in electrostatic and hydrophobic properties introduced by the substitution patterns recommended by the Topliss tree.
There’s still time to register for our FREE User Group Meeting this 18th and 19th June in Brussels!
Join us to hear from industry experts as well as Cressets’ Chief Technology Officer and Chief Scientific Officer who will provide insights into the Cresset roadmap as well as the latest science and technology updates.
Register now to secure your free pass.
Collaborate live with invited guests using Torx Design®Torx Design can be used to host live review meetings with invited collaborators. Simply click on the 'Sharing session' option and select required guests.
Sketch new molecules in 2D, and view designs live in the context of the whole project alongside phys-chem predictions and 3D poses.
Don’t miss our upcoming webinar next month – Molecular Dynamics in Flare™: a User-Friendly and Effective Solution to Enhance Drug Discovery
Cresset are due to be attending, exhibiting, and/or presenting at the following events. Further details can be found via our upcoming events schedule.
18th EFMC Short Course on Medicinal Chemistry
21 - 24 April 2024 | Oegstgeest, The Netherlands
35th Symposium on Medicinal Chemistry in Eastern England
25 April 2024 | Hatfield, UK
MassBio Align Summit
25 April 2024 | Boston, USA
12th Annual Advances in Chemical Sciences Symposium
26 April 2024 | Boston, USA
Indian Conference for Academics
14 May 2024 | Delhi, India
Workshop on Free Energy Methods in Drug Design
13 - 15 May 2024 | Leiden, The Netherlands
India User Group Meeting
16 May 2024 | Bangalore, India
4th Synthesis in Drug Discovery and Development
04 - 05 June 2024 | Online
[VIEW OUR UPCOMING EVENTS SCHEDULE]
Cambridge, UK 15th May 2024 - Cresset, an innovative provider of solutions for Computational Drug Discovery and Development that accelerate ...
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To support research and development of Targeted Protein Degradation (TPD) therapeutics, four new linker databases have been released for Spark, ...