The Monte Carlo Method Based on Eclectic Data as an Efficient Tool for Predictions of Endpoints for Nanomaterials - Two Examples of Application
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F15%3A10311983" target="_blank" >RIV/00216208:11310/15:10311983 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11110/15:10311983 RIV/00064165:_____/15:10311983
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
The Monte Carlo Method Based on Eclectic Data as an Efficient Tool for Predictions of Endpoints for Nanomaterials - Two Examples of Application
Original language description
The theoretical predictions of endpoints related to nanomaterials are attractive and more efficient alternatives for their experimental determinations. Such type of calculations for the "usual" substances (i.e. non nanomaterials) can be carried out withmolecular graphs. However, in the case of nanomaterials, descriptors traditionally used for the quantitative structure - property/activity relationships (QSPRs/QSARs) do not provide reliable results since the molecular structure of nanomaterials, as a rule, cannot be expressed by the molecular graph. Innovative principles of computational 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, and discussed in this work.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CB - Analytical chemistry, separation
OECD FORD branch
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Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Combinatorial Chemistry and High Throughput Screening
ISSN
1386-2073
e-ISSN
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Volume of the periodical
18
Issue of the periodical within the volume
4
Country of publishing house
AE - UNITED ARAB EMIRATES
Number of pages
11
Pages from-to
376-386
UT code for WoS article
000353892100006
EID of the result in the Scopus database
2-s2.0-84931263505