On InChI and evaluating the quality of cross-reference links

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F14%3A00429452" target="_blank" >RIV/61388963:_____/14:00429452 - isvavai.cz</a>
Result on the web
<a href="http://www.jcheminf.com/content/6/1/15" target="_blank" >http://www.jcheminf.com/content/6/1/15</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1186/1758-2946-6-15" target="_blank" >10.1186/1758-2946-6-15</a>

Result language
angličtina
Original language name
On InChI and evaluating the quality of cross-reference links
Original language description
There are many databases of small molecules focused on different aspects of research and its applications. Some tasks may require integration of information from various databases. However, determining which entries from different databases represent thesame compound is not straightforward. Integration can be based, for example, on automatically generated cross-reference links between entries. Another approach is to use the manually curated links stored directly in databases. This study employs well-established InChI identifiers to measure the consistency and completeness of the manually curated links by comparing them with the automatically generated ones. We used two different tools to generate InChI identifiers and observed some ambiguities in their outputs. In part, these ambiguities were caused by indistinctness in interpretation of the structural data used. InChI identifiers were used successfully to find duplicate entries in databases. We found that the InChI inconsistencies in
Czech name
—
Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
—

Project
<a href="/en/project/LH11020" target="_blank" >LH11020: Systematic mapping of the conformational space of short peptides through molecular dynamics simulation - a way to understanding of protein structure formation.</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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