title: Accelerating quantum chemistry calculations with graphical processing units - toward in high-density (HD) silico drug discovery.
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.
authors.affiliation: Drug Discovery Research, Astellas Pharma Inc., 21 Miyukigaoka, Tsukuba, Ibaraki, 305-8585, Japan.
authors.forename: Yohsuke
authors.initials: Y
authors.lastname: Hagiwara
authors.forename: Kazuki
authors.initials: K
authors.lastname: Ohno
authors.forename: Masaya
authors.initials: M
authors.lastname: Orita
authors.forename: Ryota
authors.initials: R
authors.lastname: Koga
authors.forename: Toshio
authors.initials: T
authors.lastname: Endo
authors.forename: Yutaka
authors.initials: Y
authors.lastname: Akiyama
authors.forename: Masakazu
authors.initials: M
authors.lastname: Sekijima
mesh_terms: D003196:Computer Graphics; D003198:Computer Simulation; D017076:Computer-Aided Design; D015195:Drug Design; D011789:Quantum Theory; D012984:Software