Cresset September 2022 Newsletter

Sep 29, 2022

Introducing Hit Expander and a sneak peek at Flare V6.1; molecular modeling to deliver corporate objectives

Posted by Cresset

Sneak peek at Flare™ V6.1 for medicinal chemists

New features for medicinal chemists include: the ability to make movies to show your design ideas; and R-group analysis, based on the RDKit  decomposition method, to rapidly analyze ligand series with a common core, exploring how changes in substituents affect activity and key physico-chemical properties, and identifying potential gaps in the chemical exploration strategy.

Sneak peek at Flare™ V6.1 for computational chemists and power users 

New features for comp chem and power users include: ability to perform rapid exploration around a single hit or lead compound, using Hit Expander; MultiLayer Perceptron (MLP) regression and classification models; and more control when running local and remote
calculations through Cresset Engine Broker™.

A new method to rapidly assess and step through the hit-to-lead process with minimal expenditure on wet-chemistry

Hit Expander is a quick, easy and accurate method that enables you to explore SAR with confidence. Mark Mackey, Cresset CSO, explains the science behind Hit Expander, a new feature in the upcoming release of Flare V6.1.

Molecular modeling to deliver corporate objectives 

Complementing your internal research by engaging specialist CROs for all or part of your computational chemistry is particularly successful in accelerating the commercialization of your research assets. In a recent webinar we used case studies from industry and academia to explore the different ways our expert molecular modelers work with teams to deliver their corporate objectives.
Request webinar recording.

Upcoming events

  • 4-5 October : ELRIG Drug Discovery, UK
  • 5-7 October : GPCRs in Medicinal Chemistry, Italy
  • 7 October : NESACS Annual Advances in Chemical Sciences Symposium, USA
  • 25 – 27 October : Chem-Bio Informatics Society (CBI) Annual Meeting, Japan
  • 8 November : UK-QSAR Autumn Meeting, UK
  • 17 November : Streamlining CDD and Med Chem Communications, Online
  • 23 November : SCI-RSC Workshop on Computational Tools for Drug Discovery, UK
  • 25 November : MGMS Young Modellers’ Forum, UK

See all upcoming events.

See all Member News