Multi-server approach for high-throughput molecular descriptors calculation based on multi-linear algebraic maps
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 descript...
- Autores:
- Tipo de recurso:
- Fecha de publicación:
- 2015
- Institución:
- Universidad Tecnológica de Bolívar
- Repositorio:
- Repositorio Institucional UTB
- Idioma:
- eng
- OAI Identifier:
- oai:repositorio.utb.edu.co:20.500.12585/9031
- Acceso en línea:
- https://hdl.handle.net/20.500.12585/9031
- Palabra clave:
- 3D N-linear algebraic descriptors
Distributed computing system
Multi-server architecture
Platform of distributed tasks
QuBiLS-MIDAS
T-arenal
TOMOCOMD-CARDD
Algorithm
Article
Calculation
Chemical structure
Communication protocol
Mathematics
Performance
Priority journal
Quantitative structure activity relation
Software
Theoretical model
Models, Theoretical
Software
- Rights
- restrictedAccess
- License
- http://creativecommons.org/licenses/by-nc-nd/4.0/
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Multi-server approach for high-throughput molecular descriptors calculation based on multi-linear algebraic maps |
| title |
Multi-server approach for high-throughput molecular descriptors calculation based on multi-linear algebraic maps |
| spellingShingle |
Multi-server approach for high-throughput molecular descriptors calculation based on multi-linear algebraic maps 3D N-linear algebraic descriptors Distributed computing system Multi-server architecture Platform of distributed tasks QuBiLS-MIDAS T-arenal TOMOCOMD-CARDD Algorithm Article Calculation Chemical structure Communication protocol Mathematics Performance Priority journal Quantitative structure activity relation Software Theoretical model Models, Theoretical Software |
| title_short |
Multi-server approach for high-throughput molecular descriptors calculation based on multi-linear algebraic maps |
| title_full |
Multi-server approach for high-throughput molecular descriptors calculation based on multi-linear algebraic maps |
| title_fullStr |
Multi-server approach for high-throughput molecular descriptors calculation based on multi-linear algebraic maps |
| title_full_unstemmed |
Multi-server approach for high-throughput molecular descriptors calculation based on multi-linear algebraic maps |
| title_sort |
Multi-server approach for high-throughput molecular descriptors calculation based on multi-linear algebraic maps |
| dc.subject.keywords.none.fl_str_mv |
3D N-linear algebraic descriptors Distributed computing system Multi-server architecture Platform of distributed tasks QuBiLS-MIDAS T-arenal TOMOCOMD-CARDD Algorithm Article Calculation Chemical structure Communication protocol Mathematics Performance Priority journal Quantitative structure activity relation Software Theoretical model Models, Theoretical Software |
| topic |
3D N-linear algebraic descriptors Distributed computing system Multi-server architecture Platform of distributed tasks QuBiLS-MIDAS T-arenal TOMOCOMD-CARDD Algorithm Article Calculation Chemical structure Communication protocol Mathematics Performance Priority journal Quantitative structure activity relation Software Theoretical model Models, Theoretical Software |
| description |
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 Tarenal 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 QuBiLSMIDAS software. To illustrate the usability of the T-arenal platform, performance tests over a dataset comprised of 15000 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. © 2015 Wiley-VCH Verlag GmbH & Co. KGaA. |
| publishDate |
2015 |
| dc.date.issued.none.fl_str_mv |
2015 |
| dc.date.accessioned.none.fl_str_mv |
2020-03-26T16:32:48Z |
| dc.date.available.none.fl_str_mv |
2020-03-26T16:32:48Z |
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http://purl.org/coar/version/c_970fb48d4fbd8a85 |
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http://purl.org/coar/resource_type/c_2df8fbb1 |
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info:eu-repo/semantics/article |
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info:eu-repo/semantics/publishedVersion |
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Artículo |
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publishedVersion |
| dc.identifier.citation.none.fl_str_mv |
Molecular Informatics; Vol. 34, Núm. 1; pp. 60-69 |
| dc.identifier.issn.none.fl_str_mv |
18681743 |
| dc.identifier.uri.none.fl_str_mv |
https://hdl.handle.net/20.500.12585/9031 |
| dc.identifier.doi.none.fl_str_mv |
10.1002/minf.201400086 |
| dc.identifier.instname.none.fl_str_mv |
Universidad Tecnológica de Bolívar |
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Repositorio UTB |
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56189852800 56035076700 56482981200 55665599200 56483284000 55363486500 6508351205 |
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Molecular Informatics; Vol. 34, Núm. 1; pp. 60-69 18681743 10.1002/minf.201400086 Universidad Tecnológica de Bolívar Repositorio UTB 56189852800 56035076700 56482981200 55665599200 56483284000 55363486500 6508351205 |
| url |
https://hdl.handle.net/20.500.12585/9031 |
| dc.language.iso.none.fl_str_mv |
eng |
| language |
eng |
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http://purl.org/coar/access_right/c_16ec |
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http://creativecommons.org/licenses/by-nc-nd/4.0/ |
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info:eu-repo/semantics/restrictedAccess |
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Atribución-NoComercial 4.0 Internacional |
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http://creativecommons.org/licenses/by-nc-nd/4.0/ Atribución-NoComercial 4.0 Internacional http://purl.org/coar/access_right/c_16ec |
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restrictedAccess |
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Recurso electrónico |
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application/pdf |
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Wiley-VCH Verlag |
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Wiley-VCH Verlag |
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2020-03-26T16:32:48Z2020-03-26T16:32:48Z2015Molecular Informatics; Vol. 34, Núm. 1; pp. 60-6918681743https://hdl.handle.net/20.500.12585/903110.1002/minf.201400086Universidad Tecnológica de BolívarRepositorio UTB5618985280056035076700564829812005566559920056483284000553634865006508351205The 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 Tarenal 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 QuBiLSMIDAS software. To illustrate the usability of the T-arenal platform, performance tests over a dataset comprised of 15000 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. © 2015 Wiley-VCH Verlag GmbH & Co. KGaA.Recurso electrónicoapplication/pdfengWiley-VCH Verlaghttp://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/restrictedAccessAtribución-NoComercial 4.0 Internacionalhttp://purl.org/coar/access_right/c_16echttps://www.scopus.com/inward/record.uri?eid=2-s2.0-84921050627&doi=10.1002%2fminf.201400086&partnerID=40&md5=657413650a04d6f20e9d1896f3671f51Multi-server approach for high-throughput molecular descriptors calculation based on multi-linear algebraic mapsinfo:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArtículohttp://purl.org/coar/version/c_970fb48d4fbd8a85http://purl.org/coar/resource_type/c_2df8fbb13D N-linear algebraic descriptorsDistributed computing systemMulti-server architecturePlatform of distributed tasksQuBiLS-MIDAST-arenalTOMOCOMD-CARDDAlgorithmArticleCalculationChemical structureCommunication protocolMathematicsPerformancePriority journalQuantitative structure activity relationSoftwareTheoretical modelModels, TheoreticalSoftwareGarcía-Jacas C.R.Aguilera-Mendoza, L.González-Pérez R.Marrero-Ponce Y.Acevedo-Martínez L.Barigye S.J.Avdeenko T.Brown, F.K., (1998) Annu. 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Principles and Practice of Programming in Java, pp. 191-194. , Computer Science Press, Inc., Kilkenny City, IrelandLivny, M., Melman, M., (1982) SIGMETRICS Perform. Eval. Rev., 11, pp. 47-55Pitt, E., McNiff, K., (2001) Java.Rmi: The Remote Method Invocation Guide, , Addison-Wesley Longman, Boston, MA, USAhttp://purl.org/coar/resource_type/c_6501THUMBNAILMiniProdInv.pngMiniProdInv.pngimage/png23941https://repositorio.utb.edu.co/bitstream/20.500.12585/9031/1/MiniProdInv.png0cb0f101a8d16897fb46fc914d3d7043MD5120.500.12585/9031oai:repositorio.utb.edu.co:20.500.12585/90312023-05-25 09:58:16.467Repositorio Institucional UTBrepositorioutb@utb.edu.co |