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Statements

Subject Item
n2:RIV%2F00216208%3A11160%2F13%3A10144153%21RIV14-MSM-11160___
rdf:type
n14:Vysledek skos:Concept
rdfs:seeAlso
http://www.sciencedirect.com/science/article/pii/S0223523413003401
dcterms:description
Optimal descriptors calculated with Simplified Molecular Input Line Entry System (SMILES) notation have been used in quantitative structure-property relationships (QSPR) of half-wave potential of N-benzylsalicylthioamides. The QSPR developed is one-variable model based on the optimal descriptors calculated with the Monte Carlo method. The approach has been checked up with three random splits into the training and test sets. Mechanistic interpretations (structural alerts related to the half-wave potential) of the model are discussed. Optimal descriptors calculated with Simplified Molecular Input Line Entry System (SMILES) notation have been used in quantitative structure-property relationships (QSPR) of half-wave potential of N-benzylsalicylthioamides. The QSPR developed is one-variable model based on the optimal descriptors calculated with the Monte Carlo method. The approach has been checked up with three random splits into the training and test sets. Mechanistic interpretations (structural alerts related to the half-wave potential) of the model are discussed.
dcterms:title
SMILES-based quantitative structure-property relationships for half-wave potential of N-benzylsalicylthioamides SMILES-based quantitative structure-property relationships for half-wave potential of N-benzylsalicylthioamides
skos:prefLabel
SMILES-based quantitative structure-property relationships for half-wave potential of N-benzylsalicylthioamides SMILES-based quantitative structure-property relationships for half-wave potential of N-benzylsalicylthioamides
skos:notation
RIV/00216208:11160/13:10144153!RIV14-MSM-11160___
n14:predkladatel
n15:orjk%3A11160
n3:aktivita
n10:I n10:Z
n3:aktivity
I, Z(MSM0021620857)
n3:cisloPeriodika
September
n3:dodaniDat
n4:2014
n3:domaciTvurceVysledku
n7:8148295
n3:druhVysledku
n6:J
n3:duvernostUdaju
n21:S
n3:entitaPredkladatele
n17:predkladatel
n3:idSjednocenehoVysledku
105724
n3:idVysledku
RIV/00216208:11160/13:10144153
n3:jazykVysledku
n18:eng
n3:klicovaSlova
N-benzylsalicylthioamide; Half-wave potential; CORAL software; SMILES; QSPR
n3:klicoveSlovo
n8:QSPR n8:N-benzylsalicylthioamide n8:CORAL%20software n8:Half-wave%20potential n8:SMILES
n3:kodStatuVydavatele
NL - Nizozemsko
n3:kontrolniKodProRIV
[C0804C2087DE]
n3:nazevZdroje
European Journal of Medicinal Chemistry
n3:obor
n13:CB
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
5
n3:rokUplatneniVysledku
n4:2013
n3:svazekPeriodika
67
n3:tvurceVysledku
Nesměrák, Karel Toropov, Andrey A. Toropova, Alla P. Waisser, Karel Kohoutová, Petra
n3:wos
000325121800013
n3:zamer
n12:MSM0021620857
s:issn
0223-5234
s:numberOfPages
4
n20:doi
10.1016/j.ejmech.2013.05.031
n19:organizacniJednotka
11160