GeauxDock: Accelerating Structure-Based Virtual Screening with Heterogeneous Computing

Ye Fang; Yun Ding; Wei P. Feinstein; David M. Koppelman; Juana Moreno; Mark Jarrell; J. Ramanujam; Michal Brylinski

doi:10.1371/journal.pone.0158898

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Peer-reviewed

Research Article

GeauxDock: Accelerating Structure-Based Virtual Screening with Heterogeneous Computing

Ye Fang,

Affiliations School of Electrical Engineering and Computer Science, Louisiana State University, Baton Rouge, Louisiana, United States of America, Center for Computation & Technology, Louisiana State University, Baton Rouge, Louisiana, United States of America
⨯
Yun Ding,

Affiliation Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana, United States of America
⨯
Wei P. Feinstein,

Affiliation High-Performance Computing, Louisiana State University, Baton Rouge, Louisiana, United States of America
⨯
David M. Koppelman,

Affiliation School of Electrical Engineering and Computer Science, Louisiana State University, Baton Rouge, Louisiana, United States of America
⨯
Juana Moreno,

Affiliations Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana, United States of America, Center for Computation & Technology, Louisiana State University, Baton Rouge, Louisiana, United States of America
⨯
Mark Jarrell,

Affiliations Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana, United States of America, Center for Computation & Technology, Louisiana State University, Baton Rouge, Louisiana, United States of America
⨯
J. Ramanujam,

Affiliations School of Electrical Engineering and Computer Science, Louisiana State University, Baton Rouge, Louisiana, United States of America, Center for Computation & Technology, Louisiana State University, Baton Rouge, Louisiana, United States of America
⨯
Michal Brylinski

* E-mail: michal@brylinski.org

Affiliations Department of Biological Sciences, Louisiana State University, Baton Rouge, Louisiana, United States of America, Center for Computation & Technology, Louisiana State University, Baton Rouge, Louisiana, United States of America
⨯

GeauxDock: Accelerating Structure-Based Virtual Screening with Heterogeneous Computing

Ye Fang,
Yun Ding,
Wei P. Feinstein,
David M. Koppelman,
Juana Moreno,
Mark Jarrell,
J. Ramanujam,
Michal Brylinski

Published: July 15, 2016
https://doi.org/10.1371/journal.pone.0158898

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