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Article . 2020
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image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
Molecular Informatics
Article . 2014 . Peer-reviewed
License: Wiley Online Library User Agreement
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Multi‐Server Approach for High‐Throughput Molecular Descriptors Calculation based on Multi‐Linear Algebraic Maps

Authors: García-Jacas C.R.; Aguilera-Mendoza, L.; González-Pérez R.; Marrero-Ponce Y.; Acevedo-Martínez L.; Barigye S.J.; Avdeenko T.;

Multi‐Server Approach for High‐Throughput Molecular Descriptors Calculation based on Multi‐Linear Algebraic Maps

Abstract

AbstractThe present report introduces a novel module of the QuBiLS‐MIDAS software for the distributed computation of the 3D Multi‐Linear algebraic molecular indices. The main motivation for developing this module is to deal with the computational complexity experienced during the calculation of the descriptors over large datasets. To accomplish this task, a multi‐server computing platform named T‐arenal was developed, which is suited for institutions with many workstations interconnected through a local network and without resources particularly destined for computation tasks. This new system was deployed in 337 workstations and it was perfectly integrated with the QuBiLS‐MIDAS software. To illustrate the usability of the T‐arenal platform, performance tests over a dataset comprised of 15 000 compounds are carried out, yielding a 52 and 60 fold reduction in the sequential processing time for the 2‐Linear and 3‐Linear indices, respectively. Therefore, it can be stated that the T‐arenal based distribution of computation tasks constitutes a suitable strategy for performing high‐throughput calculations of 3D Multi‐Linear descriptors over thousands of chemical structures for posterior QSAR and/or ADME‐Tox studies.

Keywords

Distributed computing system, Communication protocol, Performance, Calculation, Quantitative structure activity relation, TOMOCOMD-CARDD, Models, Theoretical, Article, 3D N-linear algebraic descriptors, T-arenal, Algorithm, Platform of distributed tasks, Chemical structure, Theoretical model, Multi-server architecture, QuBiLS-MIDAS, Mathematics, Software, Priority journal

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
14
Average
Average
Top 10%
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