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Drug Discov Today Technol. 2015 Jul;14:17-24. doi: 10.1016/j.ddtec.2015.01.005. Epub 2015 Mar 11.

Chemical databases: curation or integration by user-defined equivalence?

Author information

1
European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD, United Kingdom. Electronic address: ahersey@ebi.ac.uk.
2
European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD, United Kingdom.

Abstract

There is a wealth of valuable chemical information in publicly available databases for use by scientists undertaking drug discovery. However finite curation resource, limitations of chemical structure software and differences in individual database applications mean that exact chemical structure equivalence between databases is unlikely to ever be a reality. The ability to identify compound equivalence has been made significantly easier by the use of the International Chemical Identifier (InChI), a non-proprietary line-notation for describing a chemical structure. More importantly, advances in methods to identify compounds that are the same at various levels of similarity, such as those containing the same parent component or having the same connectivity, are now enabling related compounds to be linked between databases where the structure matches are not exact.

PMID:
26194583
PMCID:
PMC6294287
DOI:
10.1016/j.ddtec.2015.01.005
[Indexed for MEDLINE]
Free PMC Article

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