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FPGA-Based Virtual Screening Acceleration of Rigid-Molecule Docking
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ISSN: 1521-9615
| ASCII Text | x | ||
| Denis Navarro, Oscar Lucia, Oscar Jiménez, José M. Gil-Narvión, "FPGA-Based Virtual Screening Acceleration of Rigid-Molecule Docking," Computing in Science and Engineering, vol. 99, no. 1, pp. , , 5555. | |||
| BibTex | x | ||
| @article{ 10.1109/MCSE.2012.88, author = {Denis Navarro and Oscar Lucia and Oscar Jiménez and José M. Gil-Narvión}, title = {FPGA-Based Virtual Screening Acceleration of Rigid-Molecule Docking}, journal ={Computing in Science and Engineering}, volume = {99}, number = {1}, issn = {1521-9615}, year = {5555}, doi = {http://doi.ieeecomputersociety.org/10.1109/MCSE.2012.88}, publisher = {IEEE Computer Society}, address = {Los Alamitos, CA, USA}, } | |||
| RefWorks Procite/RefMan/Endnote | x | ||
| TY - MGZN JO - Computing in Science and Engineering TI - FPGA-Based Virtual Screening Acceleration of Rigid-Molecule Docking IS - 1 SN - 1521-9615 SP EP EPD - A1 - Denis Navarro, A1 - Oscar Lucia, A1 - Oscar Jiménez, A1 - José M. Gil-Narvión, PY - 5555 VL - 99 JA - Computing in Science and Engineering ER - | |||
DOI Bookmark: http://doi.ieeecomputersociety.org/10.1109/MCSE.2012.88
Virtual screening is a key process when developing a new drug in order to identify the most suitable molecule combinations. One of the most used direct computational method is molecule docking, based on analyzing the molecule structures in order to establish the affinity between them. This requires computing large databases in order to identify possible affinities between molecules, which allow reducing the initial database to an affordable size. In this paper, the special purpose FPGA-based JANUS supercomputer is used in order to accelerate the virtual screening process. The implemented docking algorithm is explained and the digital architecture is detailed. This design takes advantage of the paralleling possibilities of the computing problem, which perfectly fits the FPGA architecture.
Citation:
Denis Navarro, Oscar Lucia, Oscar Jiménez, José M. Gil-Narvión, "FPGA-Based Virtual Screening Acceleration of Rigid-Molecule Docking," Computing in Science and Engineering, 20 July 2012. IEEE computer Society Digital Library. IEEE Computer Society, <http://doi.ieeecomputersociety.org/10.1109/MCSE.2012.88>
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