Development of the latest tools for building up "nano-QSAR": Quantitative features-property/activity relationships (QFPRs/QFARs)
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F16%3A10335250" target="_blank" >RIV/00216208:11310/16:10335250 - isvavai.cz</a>
Result on the web
<a href="http://link.springer.com/chapter/10.1007%2F978-1-4899-7699-4_12" target="_blank" >http://link.springer.com/chapter/10.1007%2F978-1-4899-7699-4_12</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/978-1-4899-7699-4_12" target="_blank" >10.1007/978-1-4899-7699-4_12</a>
Alternative languages
Result language
angličtina
Original language name
Development of the latest tools for building up "nano-QSAR": Quantitative features-property/activity relationships (QFPRs/QFARs)
Original language description
Computational studies of common compounds are already standard ways of their investigations. However, modeling properties of nanomaterials has been always a challenging task. This chapter reveals important differences between approaches applied to these two groups of species. The development of an optimal descriptor provides one of the efficient ways for the computational techniques to estimate endpoints related to nanospecies. Notably, the optimal descriptor can represent a translator of eclectic information into the endpoint prediction. Development of the optimal descriptor could start with consideration of a hybrid of topological indices calculated with the adjacency matrix of the molecular graph and application of additive scheme where a physicochemical parameter is modeled as the summation of contributions of molecular fragments. Further, the optimal descriptor might be advanced by taking into account contributions of various physicochemical conditions. Such contributions include presence/absence of defined chemical elements and/or defined kinds of covalent bonds, as well as different kinds of rings in the molecular system-factors which are able to modify the physicochemical (biochemical) behavior of a substance. Finally, the latest version of optimal descriptor involves the applications of eclectic data into building up model for endpoints related to nanomaterials. A recently acquired collection of models developed to predict various endpoints of nanomaterials is presented and discussed in this chapter.
Czech name
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Czech description
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Classification
Type
C - Chapter in a specialist book
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
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Book/collection name
Practical Aspects of Computational Chemistry IV
ISBN
978-1-4899-7697-0
Number of pages of the result
44
Pages from-to
353-396
Number of pages of the book
398
Publisher name
Springer US
Place of publication
New York
UT code for WoS chapter
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