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Multi‐Server Approach for High‐Throughput Molecular Descriptors Calculation based on Multi‐Linear Algebraic Maps
Author(s) -
GarcíaJacas César R.,
AguileraMendoza Longendri,
GonzálezPérez Reisel,
MarreroPonce Yovani,
AcevedoMartínez Liesner,
Barigye Stephen J.,
Avdeenko Tatiana
Publication year - 2015
Publication title -
molecular informatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.481
H-Index - 68
eISSN - 1868-1751
pISSN - 1868-1743
DOI - 10.1002/minf.201400086
Subject(s) - workstation , computer science , computation , software , throughput , usability , reduction (mathematics) , algebraic number , adme , computational science , parallel computing , theoretical computer science , algorithm , mathematics , bioinformatics , programming language , operating system , biology , mathematical analysis , geometry , pharmacokinetics , wireless
The 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.