Building a blood-brain barrier penetration model in Flare™
We show how the enhanced QSAR modeling capabilities in Flare V5 (due for release soon) can be used to build a blood-brain barrier permeation classification model using molecular descriptors imported from the RDKit by means of a Flare Python extension written ad hoc.
Find new leads from peptides and natural ligands
In this case study, we used a combination of ligand-based virtual screening with Blaze™ and information about the protein structure from Flare to find ligands that could potentially be used as appropriate FOXO-peptide mimetics.
Manually adding a field point in Spark™
Learn how to manually add a custom field point to a molecule and use it in a field constraint in our bioisostere replacement tool, Spark. This method is used when a starter molecule doesn’t contain a field point in an area where interactions are desired in result molecules.
Upcoming events
|
May 18th or 19th Introduction to Cresset Discovery Services: Streamlining molecular discovery |
May 25th Coordinating molecule design across medicinal and computational chemistry using Torx Design™ |
June 16th and 17th Cresset User Group Meeting |
|
Duration: 45 minutes Explore how complementing your internal research by outsourcing all or part of your computational chemistry can be particularly successful in accelerating the commercialization of your research assets.
|
Duration: 45 minutes Join us for a live demonstration of Torx Design and learn how it supports medicinal and computational chemists to
|
Duration: 1 hour 45 minutes June 16th: ‘Connecting ligand-based methods in Flare’ including an invited presentation from Jens Schamberger, Bayer AG June 17th: ‘Working at the edge of structure-based design’ including an invited presentation from Christina Schindler, Merck Healthcare KGaA
|
T&J Tech Inc. South Korea receive inaugural Cresset Distributor of the Year award
T&J Tech Inc. receive the inaugural award for outstanding distributor of Cresset software solutions, having excelled in terms of sales results, pre-sales lead generation, post-sales and technical support, and overall promotion of Cresset in South Korea.
Open positions
- C++ Developer/ Software Engineer, UK
- Junior C++ Developer/ Software Engineer, UK
- Marketing Executive, UK
- Head of Customer Engagement, UK
- Account Manager, Torx Software, UK
- Application Scientist – North America, USA