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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F14%3A00429452%21RIV15-AV0-61388963
rdf:type
skos:Concept n19:Vysledek
rdfs:seeAlso
http://www.jcheminf.com/content/6/1/15
dcterms: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 the same 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 the manually curated links are very high (28.85% in the worst case). Even using a weaker definition of consistency, the measured values were very high in general. The completeness of the manually curated links was also very poor (only 93.8% in the best case) compared with that of the automatically generated links. We observed several problems with the InChI tools and the files used as their inputs. There are large gaps in the consistency and completeness of manually curated links if they are measured using InChI identifiers. However, inconsistency can be caused both by errors in manually curated links and the inherent limitations of the InChI method. 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 the same 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 the manually curated links are very high (28.85% in the worst case). Even using a weaker definition of consistency, the measured values were very high in general. The completeness of the manually curated links was also very poor (only 93.8% in the best case) compared with that of the automatically generated links. We observed several problems with the InChI tools and the files used as their inputs. There are large gaps in the consistency and completeness of manually curated links if they are measured using InChI identifiers. However, inconsistency can be caused both by errors in manually curated links and the inherent limitations of the InChI method.
dcterms:title
On InChI and evaluating the quality of cross-reference links On InChI and evaluating the quality of cross-reference links
skos:prefLabel
On InChI and evaluating the quality of cross-reference links On InChI and evaluating the quality of cross-reference links
skos:notation
RIV/61388963:_____/14:00429452!RIV15-AV0-61388963
n3:aktivita
n16:P n16:I
n3:aktivity
I, P(LH11020)
n3:cisloPeriodika
Apr 17
n3:dodaniDat
n10:2015
n3:domaciTvurceVysledku
n8:7358946 n8:9856684
n3:druhVysledku
n18:J
n3:duvernostUdaju
n13:S
n3:entitaPredkladatele
n4:predkladatel
n3:idSjednocenehoVysledku
34302
n3:idVysledku
RIV/61388963:_____/14:00429452
n3:jazykVysledku
n6:eng
n3:klicovaSlova
databases; system; file
n3:klicoveSlovo
n11:file n11:system n11:databases
n3:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n3:kontrolniKodProRIV
[78D17CDEDE50]
n3:nazevZdroje
Journal of Cheminformatics
n3:obor
n12:CF
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
2
n3:projekt
n15:LH11020
n3:rokUplatneniVysledku
n10:2014
n3:svazekPeriodika
6
n3:tvurceVysledku
Vondrášek, Jiří Galgonek, Jakub
n3:wos
000335606300001
s:issn
1758-2946
s:numberOfPages
15
n7:doi
10.1186/1758-2946-6-15