Predicting pKa values from EEM atomic charges

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F13%3A00068473" target="_blank" >RIV/00216224:14310/13:00068473 - isvavai.cz</a>
Result on the web
<a href="http://www.jcheminf.com/content/5/1/18" target="_blank" >http://www.jcheminf.com/content/5/1/18</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1186/1758-2946-5-18" target="_blank" >10.1186/1758-2946-5-18</a>

Result language
angličtina
Original language name
Predicting pKa values from EEM atomic charges
Original language 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 8above mentioned charge calculation schemes.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CE - Biochemistry
OECD FORD branch
—

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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