Cresset April 2021 newsletter

May 04, 2021

Posted by Cresset

Building a blood-brain barrier penetration model in Flare™ 

Figure 1_ Initial SVM classification model

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

Figure 7_cropped_Some of the output from the Blaze virtual screen as shown in Flare

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™ 

Create new 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
coordinate input to the design of
new small molecule chemical entities.



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 and J Tech winners of distributor of the year 2020-21

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

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