SC13 Home > SC13 Schedule > SC13 Presentation - Multi-Receptor High-Throughput Virtual Docking on Supercomputers with VinaMPI

SCHEDULE: NOV 16-22, 2013

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Multi-Receptor High-Throughput Virtual Docking on Supercomputers with VinaMPI

SESSION: Doctoral Showcase - Dissertation Research

EVENT TYPE: Doctoral Showcase - Dissertation Research Showcase

TIME: 1:30PM - 1:45PM

SESSION CHAIR: Alistair Rendell

Presenter(s):Sally Ellingson

ROOM:601/603

ABSTRACT:
The program VinaMPI has been developed to enable massively large virtual drug screens on leadership-class computing resources, using a large number of cores to decrease the time-to-completion of the screen. VinaMPI is a massively parallel Message Passing Interface (MPI) program based on the multithreaded virtual docking program AutodockVina, and is used to distribute tasks while multithreading is used to speed-up individual docking tasks. VinaMPI uses a distribution scheme in which tasks are evenly distributed to the workers based on the complexity of each task, as defined by the number of rotatable bonds in each chemical compound investigated. VinaMPI efficiently handles multiple proteins in a ligand screen, allowing for high-throughput inverse docking that presents new opportunities for improving the efficiency of the drug discovery pipeline. VinaMPI successfully ran on 84,672 cores with a continual decrease in job completion time with increasing core count.

Chair/Presenter Details:

Alistair Rendell (Chair) - Australian National University

Sally Ellingson - University of Tennessee, Knoxville

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