About: Predicting pKa values from EEM atomic charges

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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.jcheminf.com/content/5/1/18
Description	The acid dissociation constant pKa is a very important molecular property, and there is a strong interest in the development of reliable and fast methods for pKa prediction. We have evaluated the pKa prediction capabilities of QSPR models based on empirical atomic charges calculated by the Electronegativity Equalization Method (EEM). Specifically, we collected 18 EEM parameter sets created for 8 different quantum mechanical (QM) charge calculation schemes. Afterwards, we prepared a training set of 74 substituted phenols. Additionally, for each molecule we generated its dissociated form by removing the phenolic hydrogen. For all the molecules in the training set, we then calculated EEM charges using the 18 parameter sets, and the QM charges using the 8 above mentioned charge calculation schemes. The acid dissociation constant pKa is a very important molecular property, and there is a strong interest in the development of reliable and fast methods for pKa prediction. We have evaluated the pKa prediction capabilities of QSPR models based on empirical atomic charges calculated by the Electronegativity Equalization Method (EEM). Specifically, we collected 18 EEM parameter sets created for 8 different quantum mechanical (QM) charge calculation schemes. Afterwards, we prepared a training set of 74 substituted phenols. Additionally, for each molecule we generated its dissociated form by removing the phenolic hydrogen. For all the molecules in the training set, we then calculated EEM charges using the 18 parameter sets, and the QM charges using the 8 above mentioned charge calculation schemes. (en)
Title	Predicting pKa values from EEM atomic charges Predicting pKa values from EEM atomic charges (en)
skos:prefLabel	Predicting pKa values from EEM atomic charges Predicting pKa values from EEM atomic charges (en)
skos:notation	RIV/00216224:14310/13:00068473!RIV14-MSM-14310___
http://linked.open...avai/riv/aktivita	P S
http://linked.open...avai/riv/aktivity	P(ED1.1.00/02.0068), P(LH13055), S
http://linked.open...iv/cisloPeriodika	18
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Koča, Jaroslav Sehnal, David Geidl, Stanislav Svobodová Vařeková, Radka Bouchal, Tomáš Skřehota, Ondřej Ionescu, Crina-Maria
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	Masarykova univerzita / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	98560
http://linked.open...ai/riv/idVysledku	RIV/00216224:14310/13:00068473
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Dissociation constant; Quantitative structure-property relationship; QSPR; Partial atomic charges; Electronegativity equalization method; EEM; Quantum mechanics; QM (en)
http://linked.open.../riv/klicoveSlovo	QSPR Dissociation constant Quantum mechanics EEM Electronegativity equalization method Partial atomic charges QM Quantitative structure-property relationship
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[C70C27908669]
http://linked.open...i/riv/nazevZdroje	Journal of Cheminformatics
http://linked.open...in/vavai/riv/obor	CE
http://linked.open...ichTvurcuVysledku	7 (xsd:int)
http://linked.open...cetTvurcuVysledku	8 (xsd:int)
http://linked.open...vavai/riv/projekt	Multidisciplinary Approach to Drug Design - Inhibition of Carbohydrate Acting Proteins Central european institute of technology
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	5
http://linked.open...iv/tvurceVysledku	Bouchal, Tomáš Koča, Jaroslav Abagyan, Ruben A. Geidl, Stanislav Ionescu, Crina-Maria Sehnal, David Skřehota, Ondřej Svobodová Vařeková, Radka
http://linked.open...ain/vavai/riv/wos	000319440100001
issn	1758-2946
number of pages	15 (xsd:int)
http://bibframe.org/vocab/doi	10.1186/1758-2946-5-18
http://localhost/t...ganizacniJednotka	14310

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