August 2019 newsletter
Sneak peek at Flare V3.0 for structure-based design Giovanna Tedesco gives a sneak peek at some of the new functionality in Flare ...
Paolo Tosco describes how to instantiate a cluster on Google Cloud (or any other cloud platform supported by ElastiCluster) and use it to run calculations with any Cresset desktop application, i.e., Forge™, Spark™ or Flare™, on any platform – Windows, Linux or macOS.
A new release of workflow components for the KNIME™ environment is now available. This includes nodes for the Machine Learning methods in Forge™, nodes for accessing Flare™ functionality through the Flare™ Python API, and a number of enhancements to existing components.
Cresset’s new Electrostatic Complementarity method is a great way of visualizing the electrostatic interactions that a ligand can make with a protein. We also provide a score, so you can measure how complementary your molecule is to its binding site. When should you use the score, and for what? Mark Mackey provides the answers.
Ensemble docking in Flare enables you to model protein flexibility by docking into multiple alternative active site conformations of the same protein in a single docking run. This gives you the ability to establish which protein conformation gives the best score for a given ligand.
Andy Smith details Cresset Discovery Services’ extensive experience working on established and novel anti-microbial targets. We understand the unique challenges of antibiotic development and bacterial resistance and can partner with your development team to reduce your development costs and decrease time to market for new antibiotics.
Chemistry in drug discovery, involving design, make, test and analysis, for modern pharmaceutical and biotechnology companies can involve many departments and external providers. This scientific seminar will discuss the challenges faced and present solutions to streamline the process.