Flare™ V4 release: Smarter and faster FEP calculations, new and improved force fields, improved Dynamics analysis tools
Join me in a tour of key new features of Flare V4, the latest release of our structure-based design solution, ...
The Cresset Engine Broker (CEB) is used to accelerate computationally intensive calculations by connecting resources from a Linux cluster to desktop applications. It is available from both Forge and Spark and can dramatically alter the time needed to complete a large experiment. In this web clip we demonstrate how to use the CEB to accelerate a computationally intensive pharmacophore experiment using FieldTemplater.
The experiment focuses on calculating a binding mode hypothesis for CCR5 inhibitors which inhibit the viral entry pathway for HIV. Five known inhibitors are brought into the FieldTemplater interface with their conformations pre-populated and subjected to a systematic alignment of all molecules’ conformations with each other. A moment after the calculation begins on local processors the CEB launches the resources on an external cluster to speed up the process resulting in over 100 threads running the Windows® based FieldTemplater experiment. Once the calculation completes the results are compared to a known binding mode from a protein-ligand crystal structure. The full details of the FieldTemplater experiment are available as a case study.
Dr Rae Lawrence, Technical Sales North America