University of Bristol Accelerates Rational Drug Design

By Sally Sams,

Published:09/28/2016   Last Updated:11/29/2016

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.

Product and Performance Information


Intel's compilers may or may not optimize to the same degree for non-Intel microprocessors for optimizations that are not unique to Intel microprocessors. These optimizations include SSE2, SSE3, and SSSE3 instruction sets and other optimizations. Intel does not guarantee the availability, functionality, or effectiveness of any optimization on microprocessors not manufactured by Intel. Microprocessor-dependent optimizations in this product are intended for use with Intel microprocessors. Certain optimizations not specific to Intel microarchitecture are reserved for Intel microprocessors. Please refer to the applicable product User and Reference Guides for more information regarding the specific instruction sets covered by this notice.

Notice revision #20110804