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Workflow of virtual screening using GeauxDock.

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posted on 2016-07-15, 15:05 authored by Ye Fang, Yun Ding, Wei P. Feinstein, David M. Koppelman, Juana Moreno, Mark Jarrell, J. Ramanujam, Michal Brylinski

(A) The front-end reads input data and creates a pool of docking tasks. The back-end carries out three consecutive operations: (B) device initialization and data transfer, (C) docking calculations for individual tasks, and (D) saving output data.

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    drug candidatesIntel Xeon PhiGeauxDockdrug bindingscreening applicationsscreening methodsoptimized docking codesAccelerating Structure-Based Virtual ScreeningXeon Phidocking program10- core Xeon CPUknowledge-based potentialsperformance characteristicsintegral componentprotein targetsshared-memory multi-core CPUsComputational modelingdrug designGTXdocking kernelphysics-based energy termsmulti-core Central Processing UnitsGPU acceleratorNVIDIA Graphics Processing Unitdocking engineMonte Carlo algorithm

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