FPGA-Based Virtual Screening Acceleration of Rigid-Molecule Docking

Author

Navarro, D. ; Lucia, O. ; Gil-Narvion, Jose M. ; Jimenez, Oscar

Author_Institution

Univ. of Zaragoza, Zaragoza, Spain

Volume

15

Issue

6

fYear

2013

fDate

Nov.-Dec. 2013

Firstpage

64

Lastpage

72

Abstract

Virtual screening is a key process used to identify the most suitable molecule combinations when developing a new drug. Molecule docking is a commonly used method to analyze molecule structures and requires computing large databases to identify possible affinities between molecules. The special-purpose, field-programmable gate array (FPGA)-based Janus supercomputer accelerates the virtual screening process.

Keywords

drugs; field programmable gate arrays; molecular biophysics; pharmaceutical technology; FPGA; Janus supercomputer; affinity identification; drug development; field-programmable gate array; large databases; molecule combinations; molecule structure analysis; rigid-molecule docking; virtual screening acceleration; Acceleration; Computer architecture; Databases; Field programmable gate arrays; Signal processing algorithms; Three-dimensional displays; Virtual environments; Acceleration; Computer architecture; Databases; Field programmable gate arrays; Signal processing algorithms; Three-dimensional displays; Virtual environments; algorithms implemented in hardware; hardware description languages; scientific computing; special-purpose hardware;

fLanguage

English

Journal_Title

Computing in Science & Engineering

Publisher

ieee

ISSN

1521-9615

Type

jour

DOI

10.1109/MCSE.2012.88

Filename

6731440