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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Vydané v:	Journal of computational chemistry Ročník 32; číslo 6; s. 1202 - 1209
Hlavní autori:	Collignon, Barbara, Schulz, Roland, Smith, Jeremy C., Baudry, Jerome
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	Hoboken Wiley Subscription Services, Inc., A Wiley Company 30.04.2011 Wiley Subscription Services, Inc
Predmet:	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
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