Web clip: Using the Cresset Engine Broker to accelerate pharmacophore generation in Forge

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.

Rae Lawrence
Dr Rae Lawrence, Technical Sales North America

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