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

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dc.contributor.authorGarcía-Jacas, César R.
dc.contributor.authorAguilera-Mendoza, Longendri
dc.contributor.authorBarigye, Stephen J.
dc.contributor.authorAvdeenko, Tatiana
dc.date.accessioned2023-02-09T20:56:09Z
dc.date.available2023-02-09T20:56:09Z
dc.date.issued2014
dc.description.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.en_US
dc.identifier.citationGarcía‐Jacas, C. R., Aguilera‐Mendoza, L., González‐Pérez, R., Marrero‐Ponce, Y., Acevedo‐Martínez, L., Barigye, S. J., & Avdeenko, T. (2015). Multi‐Server Approach for High‐Throughput Molecular Descriptors Calculation based on Multi‐Linear Algebraic Maps. Molecular Informatics, 34(1), 60-69.https://doi.org/10.1002/minf.201400086en_US
dc.identifier.urihttps://nru.uncst.go.ug/handle/123456789/7730
dc.language.isoenen_US
dc.publisherMolecular Informaticsen_US
dc.subjectTOMOCOMD-CARDDen_US
dc.subjectQuBiLS-MIDASen_US
dc.subject3D N-linear algebraic descriptorsen_US
dc.titleMulti-Server Approach for High-Throughput Molecular Descriptors Calculation based on Multi-Linear Algebraic Mapsen_US
dc.typeArticleen_US
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