Title |
Fast Docking on Graphics Processing Units via Ray-Casting
|
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Published in |
PLOS ONE, August 2013
|
DOI | 10.1371/journal.pone.0070661 |
Pubmed ID | |
Authors |
Karen R. Khar, Lukasz Goldschmidt, John Karanicolas |
Abstract |
Docking Approach using Ray Casting (DARC) is structure-based computational method for carrying out virtual screening by docking small-molecules into protein surface pockets. In a complementary study we find that DARC can be used to identify known inhibitors from large sets of decoy compounds, and can identify new compounds that are active in biochemical assays. Here, we describe our adaptation of DARC for use on Graphics Processing Units (GPUs), leading to a speedup of approximately 27-fold in typical-use cases over the corresponding calculations carried out using a CPU alone. This dramatic speedup of DARC will enable screening larger compound libraries, screening with more conformations of each compound, and including multiple receptor conformations when screening. We anticipate that all three of these enhanced approaches, which now become tractable, will lead to improved screening results. |
X Demographics
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United States | 1 | 100% |
Demographic breakdown
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Members of the public | 1 | 100% |
Mendeley readers
Geographical breakdown
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Germany | 2 | 5% |
Norway | 1 | 2% |
Canada | 1 | 2% |
Japan | 1 | 2% |
United States | 1 | 2% |
Unknown | 35 | 85% |
Demographic breakdown
Readers by professional status | Count | As % |
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Student > Ph. D. Student | 10 | 24% |
Researcher | 10 | 24% |
Student > Bachelor | 7 | 17% |
Student > Master | 6 | 15% |
Professor | 3 | 7% |
Other | 5 | 12% |
Readers by discipline | Count | As % |
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Biochemistry, Genetics and Molecular Biology | 10 | 24% |
Agricultural and Biological Sciences | 8 | 20% |
Engineering | 6 | 15% |
Chemistry | 6 | 15% |
Computer Science | 5 | 12% |
Other | 6 | 15% |