Abstract | About the presenter | Request recording

Date

Date: Tuesday 13th August 2024 | Time: 3pm BST / 4pm CEST / 10am EDT / 7am PST | Duration: 45 minutes | Format: Webinar

Abstract

Join us in this webinar to discover the exciting new science and features in the Flare™ V9 release.

Spark ™, Cresset’s scaffold hopping and bioisosteric replacement tool, is now fully integrated into Flare, Cresset’s ligand-based and structure-based design solution. This integration streamlines the convenient use of Spark into workflows enabling the use of other methods to prioritise designs.

New and enhanced structure-based methods have been introduced. A new Homology modelling workflow allows you to expand the applicability of structure-based methods to targets for which the crystal structure is not yet available. Docking novelties include more covalent warheads added to the Covalent Docking workflow, plus improvements to other docking workflows such as increased easy to use flickering waters. A number of improvements and new analysis tools now make it easier and faster to set up your Molecular Dynamics (MD) simulations. Additionally, the MMGBSA method first introduced in Flare V8 can now be used to  score your whole protein-ligand MD trajectory with the new Ensemble MMGBSA (MMGBSA on dynamics).

Flare FEP has a significant number of enhancements including more/less aggressive lambda window scheduling, custom equilibration protocols, different simulation duration for free and bound states, error graph analysis, and improvements to the user interface to aid calculation setup and trouble shooting.

Lastly, for the first time Spark functionality is available in the Flare Python API. The API enables workflows to be customizable, or automated and allows integrations with your systems. New to Flare V9 is also the Python extensions manager, which facilitates control of extension updates, including extensions developed by Cresset or those developed by users.

About the presenter

Nathan Kidley

Nathan Kidley completed his PhD in Computational Chemistry at the University of Exeter, UK. He then joined Syngenta at Jealott’s Hill where, for 14 years, his work  primarily focused on lead finding optimization projects for small molecule active ingredient research. Nathan’s experience spans writing chemical standardization rules to using molecular dynamics to drive conformational changes. As a Principal Application Scientist at Cresset. Nathan’s responsibilities include training and supporting customers, enabling them to achieve their scientific goals through the use of Cresset’s ligand-based and structure-based software solutions.

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Contact

Should you have any questions, please email events@cresset-group.com.