Accelerating virtual high-throughput ligand docking: Current technology and case study on a petascale supercomputer

Concurrency and Computation: Practice and Experience

Volumn 26, Issue 6, 2014, Pages 1268-1277

  Ellingson, Sally R ^a   Dakshanamurthy, Sivanesan ^b   Brown, Milton ^b   Smith, Jeremy C ^a   Baudry, Jerome ^a  

^a UNIVERSITY OF TENNESSEE   (United States)

^b GEORGETOWN UNIVERSITY   (United States)

Author keywords

automated molecular docking; drug discovery; high performance computing; virtual high throughput screening

Indexed keywords

DRUG PRODUCTS; SUPERCOMPUTERS;

DRUG DISCOVERY; HIGH PERFORMANCE COMPUTING; HIGH THROUGHPUT SCREENING; HIGH-THROUGHPUT SCREENS; MESSAGE PASSING INTERFACE; MOLECULAR DOCKING; OAK RIDGE NATIONAL LABORATORY; PETASCALE SUPERCOMPUTERS;

MESSAGE PASSING;

EID: 84897065333     PISSN: 15320626     EISSN: 15320634     Source Type: Journal    
DOI: 10.1002/cpe.3070     Document Type: Conference Paper

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