March 2024 Newsletter
Welcome to the March Cresset newsletter where we share our latest results for GPCR benchmarks using Flare™ FEP, Cresset wins ...
News
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.
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™.
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.
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.