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dc.contributor.author
Toropov, Andrei A.
dc.contributor.author
Toropova, Alla P.
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Veselinovic, Alexander M.
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Veselinovic, Jovana B.
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Nesmerak, Karel
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Raska, Ivan, J.
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Duchowicz, Pablo Román
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Castro, Eduardo Alberto
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Kudyshkin, Valentin O.
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Lleszczynska, Danuta
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Leszczynski, Jerzy
dc.date.available
2016-04-08T15:10:16Z
dc.date.issued
2015-03
dc.identifier.citation
Toropov, Andrei A.; Toropova, Alla P.; Veselinovic, Alexander M.; Veselinovic, Jovana B.; Nesmerak, Karel; et al.; The Monte Carlo Method Based on Eclectic Data as an Efficient Tool for Predictions of Endpoints for Nanomaterials - Two Examples of Application; Bentham Science Publishers; Combinatorial Chemistry & High Throughput Screening; 4; 18; 3-2015; 376-386
dc.identifier.issn
1386-2073
dc.identifier.uri
http://hdl.handle.net/11336/5079
dc.description.abstract
The theoretical predictions of endpoints related to nanomaterials are attractive and moreefficient alternatives for their experimental determinations. Such type of calculations for the "usual"substances (i.e. non nanomaterials) can be carried out with molecular graphs. However, in the case ofnanomaterials, descriptors traditionally used for the quantitative structure - property/activityrelationships (QSPRs/QSARs) do not provide reliable results since the molecular structure ofnanomaterials, as a rule, cannot be expressed by the molecular graph. Innovative principles ofcomputational prediction of endpoints related to nanomaterials extracted from available eclectic data(technological attributes, conditions of the synthesis, etc.) are suggested, applied to two different sets of data, anddiscussed in this work.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Bentham Science Publishers
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Teoria Qsar
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Coral
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Descriptores Moleculares
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Nanomateriales
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Optimal Descriptor
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Físico-Química, Ciencia de los Polímeros, Electroquímica
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
The Monte Carlo Method Based on Eclectic Data as an Efficient Tool for Predictions of Endpoints for Nanomaterials - Two Examples of Application
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2016-05-06 15:52:43.262787-03
dc.journal.volume
4
dc.journal.number
18
dc.journal.pagination
376-386
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Oak Park
dc.description.fil
Fil: Toropov, Andrei A.. IRCCS. Istituto di Ricerche Farmacologiche Mario Negri; Italia
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Fil: Toropova, Alla P.. IRCCS. Istituto di Ricerche Farmacologiche Mario Negri; Italia
dc.description.fil
Fil: Veselinovic, Alexander M.. University of Nis; Serbia
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Fil: Veselinovic, Jovana B.. University of Nis; Serbia
dc.description.fil
Fil: Nesmerak, Karel. Charles University in Prague. Faculty of Science; República Checa
dc.description.fil
Fil: Raska, Ivan, J.. Charles University in Prague. 3rd Department of Medicine; República Checa
dc.description.fil
Fil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de la Plata; Argentina
dc.description.fil
Fil: Castro, Eduardo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de la Plata; Argentina
dc.description.fil
Fil: Kudyshkin, Valentin O.. Uzbek Academy of Sciences; Uzbekistán
dc.description.fil
Fil: Lleszczynska, Danuta. Jackson State University; Estados Unidos
dc.description.fil
Fil: Leszczynski, Jerzy. Jackson State University; Estados Unidos
dc.journal.title
Combinatorial Chemistry & High Throughput Screening
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/pmid/25747446
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/10.2174/1386207318666150305125044
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info:eu-repo/semantics/altIdentifier/url/http://www.ingentaconnect.com/content/ben/cchts/2015/00000018/00000004/art00006
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://www.eurekaselect.com/129189/article
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org//10.2174/1386207318666150305125044
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