mD3DOCKxb: An Ultra-Scalable CPU-MIC Coordinated Virtual Screening Framework

Molecular docking is an important method in computational drug discovery. In large-scale virtual screening, millions of small drug-like molecules (chemical compounds) are compared against a designated target protein (receptor). Depending on the utilized docking algorithm for screening, this can take several weeks on conventional HPC systems. However, for certain applications including large-scale screening tasks for newly emerging infectious diseases such high runtimes can be highly prohibitive. In this paper, we investigate how the massively parallel neo-heterogeneous architecture of Tianhe-2 Supercomputer consisting of thousands of nodes comprising CPUs and MIC coprocessors that can effic…