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Curr Comput Aided Drug Des. 2013 Sep;9(3):396-401.

Accelerating quantum chemistry calculations with graphical processing units - toward in high-density (HD) silico drug discovery.

Author information

1
Drug Discovery Research, Astellas Pharma Inc., 21 Miyukigaoka, Tsukuba, Ibaraki, 305-8585, Japan.

Abstract

The growing power of central processing units (CPU) has made it possible to use quantum mechanical (QM) calculations for in silico drug discovery. However, limited CPU power makes large-scale in silico screening such as virtual screening with QM calculations a challenge. Recently, general-purpose computing on graphics processing units (GPGPU) has offered an alternative, because of its significantly accelerated computational time over CPU. Here, we review a GPGPU-based supercomputer, TSUBAME2.0, and its promise for next generation in silico drug discovery, in high-density (HD) silico drug discovery.

PMID:
24010935
[Indexed for MEDLINE]

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