Current Computer-Aided Drug Design

Subhash C. Basak
Departments of Chemistry, Biochemistry & Molecular Biology University of Minnesota Duluth
Duluth, MN 55811


Accelerating Quantum Chemistry Calculations with Graphical Processing Units - Toward in High-Density (HD) Silico Drug Discovery

Author(s): Yohsuke Hagiwara, Kazuki Ohno, Masaya Orita, Ryota Koga, Toshio Endo, Yutaka Akiyama, Masakazu Sekijima.


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.

Keywords: Central processing units, general-purpose computing on graphics processing units, high density server, quantum mechanical calculation, supercomputer, virtual screening.

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Article Details

Year: 2013
Page: [396 - 401]
Pages: 6
DOI: 10.2174/15734099113099990031
Price: $58