About: SMILES-based quantitative structure-property relationships for half-wave potential of N-benzylsalicylthioamides

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About: SMILES-based quantitative structure-property relationships for half-wave potential of N-benzylsalicylthioamides Goto Sponge NotDistinct Permalink

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://www.sciencedirect.com/science/article/pii/S0223523413003401
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. (en)
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 (en)
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 (en)
skos:notation	RIV/00216208:11160/13:10144153!RIV14-MSM-11160___
http://linked.open...avai/riv/aktivita	I Z
http://linked.open...avai/riv/aktivity	I, Z(MSM0021620857)
http://linked.open...iv/cisloPeriodika	September
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Waisser, Karel
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Univerzita Karlova v Praze / Farmaceutická fakulta v Hradci Králové
http://linked.open...dnocenehoVysledku	105724
http://linked.open...ai/riv/idVysledku	RIV/00216208:11160/13:10144153
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	N-benzylsalicylthioamide; Half-wave potential; CORAL software; SMILES; QSPR (en)
http://linked.open.../riv/klicoveSlovo	Half-wave potential N-benzylsalicylthioamide QSPR SMILES CORAL software
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[C0804C2087DE]
http://linked.open...i/riv/nazevZdroje	European Journal of Medicinal Chemistry
http://linked.open...in/vavai/riv/obor	CB
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	67
http://linked.open...iv/tvurceVysledku	Waisser, Karel Nesměrák, Karel Toropov, Andrey A. Toropova, Alla P. Kohoutová, Petra
http://linked.open...ain/vavai/riv/wos	000325121800013
http://linked.open...n/vavai/riv/zamer	Nové molekulární systémy pro pokročilé aplikace prospěšné pro zdraví a šetrné k životnímu prostředí
issn	0223-5234
number of pages	4 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.ejmech.2013.05.031
http://localhost/t...ganizacniJednotka	11160

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