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Accelerating Virtual High-Throughput Ligand Docking: current technology and case study on a petascale supercomputer.

Sally R Ellingson1, Sivanesan Dakshanamurthy2, Milton Brown2

  • 1Genome Science and Technology, University of Tennessee, Center for Molecular Biophysics, Oak Ridge National Laboratory.

Concurrency and Computation : Practice & Experience
|April 15, 2014
PubMed
Summary

This study presents a high-throughput virtual screening method using a Message Passing Interface (MPI) version of Autodock4 on a supercomputer. The research details scripts for efficient compound screening and analysis, optimizing drug discovery processes.

Keywords:
Automated molecular dockingDrug discoveryHigh-performance computingVirtual high-throughput screening

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