University of Bristol Accelerates Rational Drug Design

Task-based parallel programming is the future. The University of Bristol Advanced Computing Research Centre wants to be part of that future. It provides advanced computing support to researchers, with a team of research software engineers who work with academics across a range of disciplines to help optimize research software that can be applied in industry.

With help from Intel® Threading Building Blocks (Intel® TBB), the University is able to provide a simple abstraction that will enable research software to adapt to the massively multicore future. To perform some of the calculations needed for drug design, the University uses the LigandSwap* program with a task-based parallel programming approach―with help from Intel TBB and its efficient task scheduling. The researchers found that parallelizing LigandSwap using Intel TBB can take less than 100 lines of Intel TBB-specific code from a code base of more than 100,000 lines—and enable a calculation that would ordinarily take 25 days to complete in just one day.

Learn all about it in the new University of Bristol case study.
 

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