Presentations from the Cresset User Group Meeting 2019
Thank you to all attendees who contributed to the success of the Cresset User Group Meeting 2019. As I'm sure ...
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