The increasing power, capacity and accessibility of modern supercomputers has enabled many ambitious projects aimed at mapping complete solution spaces for large dimensional problems. The interactome effort surveys the protein-ligand interactive landscape, employing large scale docking calculations between known structures. The orchestration of the thousands of discrete cluster jobs to implement this investigation requires the development of a versatile pipeline, consistent in preprocessing and allocation steps but also capable of provisioning larger hardware resources when required. Implementation details will be discussed along with results from the subsequent postprocessing of various computational metrics, which reveal compelling performance trends.
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