High-quality and universal empirical atomic charges for chemoinformatics applications
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F15%3A00081211" target="_blank" >RIV/00216224:14740/15:00081211 - isvavai.cz</a>
Result on the web
<a href="http://jcheminf.springeropen.com/articles/10.1186/s13321-015-0107-1" target="_blank" >http://jcheminf.springeropen.com/articles/10.1186/s13321-015-0107-1</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1186/s13321-015-0107-1" target="_blank" >10.1186/s13321-015-0107-1</a>
Alternative languages
Result language
angličtina
Original language name
High-quality and universal empirical atomic charges for chemoinformatics applications
Original language description
Background: Partial atomic charges describe the distribution of electron density in a molecule and therefore provide clues to the chemical behaviour of molecules. Recently, these charges have become popular in chemoinformatics, as they are informative descriptors that can be utilised in pharmacophore design, virtual screening, similarity searches etc. Especially conformationally-dependent charges perform very successfully. In particular, their fast and accurate calculation via the Electronegativity Equalization Method (EEM) seems very promising for chemoinformatics applications. Unfortunately, published EEM parameter sets include only parameters for basic atom types and they often miss parameters for halogens, phosphorus, sulphur, triple bonded carbonetc. Therefore their applicability for drug-like molecules is limited.
Czech name
—
Czech description
—
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CE - Biochemistry
OECD FORD branch
—
Result continuities
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
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Cheminformatics
ISSN
1758-2946
e-ISSN
—
Volume of the periodical
7
Issue of the periodical within the volume
DEC
Country of publishing house
GB - UNITED KINGDOM
Number of pages
10
Pages from-to
1-10
UT code for WoS article
000366278000001
EID of the result in the Scopus database
—