Zobrazeno 1 - 10
of 67
pro vyhledávání: '"QSPR theory"'
Autor:
Eduardo A. Castro, Pablo R. Duchowicz
Publikováno v:
International Journal of Molecular Sciences, Vol 10, Iss 6, Pp 2558-2577 (2009)
A rapidly growing area of modern pharmaceutical research is the prediction of aqueous solubility of drug-sized compounds from their molecular structures. There exist many different reasons for considering this physico-chemical property as a key param
Externí odkaz:
https://doaj.org/article/57fe5d2a6c3b40089b239aa6fc260365
Publikováno v:
International Journal of Molecular Sciences, Vol 2, Iss 2, Pp 121-132 (2001)
The enthalpy of formation of a set of 60 hydroarbons is calculated on the basis of topological descriptors defined from the distance and detour matrices within the realm of the QSAR/QSPR theory. Linear and non-linear polynomials fittings are made and
Externí odkaz:
https://doaj.org/article/28cc3218281a44b4a67b8c74dd4fe7b2
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Autor:
Alla P. Toropova, Daniel E. Bacelo, Pablo R. Duchowicz, Silvina E. Fioressi, Andrey A. Toropov, Laura M. Saavedra
Publikováno v:
Chemometrics and Intelligent Laboratory Systems. 140:86-91
We developed a predictive Quantitative Structure–Property Relationship (QSPR) for the refractive indices of 234 structurally diverse polymers. The model involves a single molecular descriptor and a conformation-independent approach. The most approp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::39f82fcb8ed4c671a05294b5885f72d8
https://doi.org/10.1016/j.chemolab.2014.11.008
https://doi.org/10.1016/j.chemolab.2014.11.008
Publikováno v:
SEDICI (UNLP)
Universidad Nacional de La Plata
instacron:UNLP
Universidad Nacional de La Plata
instacron:UNLP
The aim of this work was to develop predictive structure-property relationships (QSPR) of natural and synthetic sweeteners in order to predict and model relative sweetness (RS). The data set was composed of 233 sweeteners collected from diverse sourc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::94e856b8c9425a0c2fc0224aa8c4219e
http://sedici.unlp.edu.ar/handle/10915/108337
http://sedici.unlp.edu.ar/handle/10915/108337
Publikováno v:
Food Chemistry. 123:917-927
Dragon theoretical descriptors were derived for a set of optimised amino acid structures, with the purpose of establishing quantitative structure-property relationship (QSPR) models to predict aminograms for 100% natural fresh juices and concentrates
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d43b9597deba0d4f0f6ce41d29caf815
https://doi.org/10.1016/j.foodchem.2010.04.082
https://doi.org/10.1016/j.foodchem.2010.04.082
A quantitative structure-property relationship (QSPR) was developed for modeling the retention index of 1184 flavor and fragrance compounds measured using a Carbowax 20M glass capillary gas chromatography column. The 4885 molecular descriptors were c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c4b7ecf209fb065259abf40e7a8605ac
https://www.sciencedirect.com/science/article/pii/S0021967315014867
https://www.sciencedirect.com/science/article/pii/S0021967315014867
Polycyclic Aromatic Hydrocarbons (PAHs) have been the focus of great attention for a long time owing to their impact on public health and the environment. In this article we overview various QSAR studies on PAHs and some derivatives, that have been d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6b3440c9d666d409c6aecb6a437414a6
http://www.ingentaconnect.com/content/ben/coc/2013/00000017/00000023/art00006
http://www.ingentaconnect.com/content/ben/coc/2013/00000017/00000023/art00006
Quantitative structure–property relationships (QSPRs) were applied to the aminograms obtained by HPLC in our laboratories for Torrontés and Merlot wines. Dragon theoretical descriptors were derived for a set of optimized amino acid structures with
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c083b5f8fe07ae4b6fdbdff51414b187
http://www.sciencedirect.com/science/article/pii/S0308814613002240
http://www.sciencedirect.com/science/article/pii/S0308814613002240
A rapidly growing area of modern pharmaceutical research is the prediction of aqueous solubility of drug-sized compounds from their molecular structures. There exist many different reasons for considering this physico-chemical property as a key param
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______1329::f6d34f7d491e1b3d3e71c3ace2735750
http://sedici.unlp.edu.ar/handle/10915/37728
http://sedici.unlp.edu.ar/handle/10915/37728