On InChI and evaluating the quality of cross-reference links

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

On InChI and evaluating the quality of cross-reference links

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

On InChI and evaluating the quality of cross-reference links

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/LH11020" target="_blank" >LH11020: Systematické mapování konformačního prostoru krátkých peptidů pomocí výpočetních metod - cesta k porozumění struktury proteinů a jejich sbalování.</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2014

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Cheminformatics

ISSN

1758-2946

e-ISSN

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Svazek periodika

6

Číslo periodika v rámci svazku

Apr 17

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

15

Strana od-do

"15/1"-"15/15"

Kód UT WoS článku

000335606300001

EID výsledku v databázi Scopus

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