Current Computer-Aided Drug Design

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

Back

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.

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.

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

Order Reprints Order Eprints Rights & PermissionsPrintExport

Article Details

VOLUME: 9
ISSUE: 3
Year: 2013
Page: [396 - 401]
Pages: 6
DOI: 10.2174/15734099113099990031
Price: $58