Accelerating virtual high-throughput ligand docking: current technology and case study on a petascale supercomputer-Reference-Cited by-同舟云学术

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

Published:2013-06-20 Issue:6 Volume:26 Page:1268-1277
ISSN:1532-0626
Container-title:Concurrency and Computation: Practice and Experience
language:en
Short-container-title:Concurrency Computat.: Pract. Exper.

Author:

Ellingson Sally R.¹,Dakshanamurthy Sivanesan²,Brown Milton²,Smith Jeremy C.³,Baudry Jerome³

Affiliation:

1. Genome Science and Technology, University of Tennessee; Center for Molecular Biophysics, Oak Ridge National Laboratory; Knoxville TN USA

2. Lombardi Comprehensive Cancer Center; Georgetown University Medical Center; Washington DC USA

3. Biochemistry and Cellular and Molecular Biology, University of Tennessee; Center for Molecular Biophysics, Oak Ridge National Laboratory; Knoxville TN USA

Publisher

Wiley

Subject

Computational Theory and Mathematics,Computer Networks and Communications,Computer Science Applications,Theoretical Computer Science,Software

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/cpe.3070/fullpdf

Reference28 articles.

1. AutoDock http://autodock.scripps.edu/downloads

2. Task-parallel message passing interface implementation of Autodock4 for docking of very large databases of compounds using high- performance super computers;Collignon;Journal of Computational Chemistry,2011

3. Virtual screening of chemical libraries;Shoichet;Nature,2004

4. Structural modelling and dynamics of proteins for insights into drug interactions;Werner;Advanced Drug Delivery Reviews,2012

5. Calculation of protein-ligand binding affinities;Gilson;Annual Review of Biophysics and Biomolecular Structure,2007

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