April 2021 newsletter

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

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

See all open positions