Task-parallel message passing interface implementation of Autodock4 for docking of very large databases of compounds using high-performance super-computers

A message passing interface (MPI)‐based implementation (Autodock4.lga.MPI) of the grid‐based docking program Autodock4 has been developed to allow simultaneous and independent docking of multiple compounds on up to thousands of central processing units (CPUs) using the Lamarkian genetic algorithm. T...

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Veröffentlicht in:	Journal of computational chemistry Jg. 32; H. 6; S. 1202 - 1209
Hauptverfasser:	Collignon, Barbara, Schulz, Roland, Smith, Jeremy C., Baudry, Jerome
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Hoboken Wiley Subscription Services, Inc., A Wiley Company 30.04.2011 Wiley Subscription Services, Inc
Schlagworte:	Algorithms Analytical chemistry automated molecular docking BASIC BIOLOGICAL SCIENCES Chemical compounds COMPUTER CODES Computer Simulation Computers Databases, Protein Drug Design GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE Genetic algorithms GENETICS High-Throughput Screening Assays - methods IMPLEMENTATION INTERFACES LIGANDS MODIFICATIONS Molecular chemistry Molecules MPI parallelization PROCESSING PROTEINS Proteins - chemistry Software super-computer SUPERCOMPUTERS virtual high-throughput screening
ISSN:	0192-8651, 1096-987X, 1096-987X
Online-Zugang:	Volltext
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