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Analysis of drug–endogenous human metabolite similarities in terms of their maximum common substructures

In previous work, we have assessed the structural similarities between marketed drugs (‘drugs’) and endogenous natural human metabolites (‘metabolites’ or ‘endogenites’), using ‘fingerprint’ methods in common use, and the Tanimoto and Tversky similarity metrics, finding that the fingerprint encoding...

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Détails bibliographiques
Publié dans:J Cheminform
Auteurs principaux: O’Hagan, Steve, Kell, Douglas B.
Format: Artigo
Langue:Inglês
Publié: Springer International Publishing 2017
Sujets:
Accès en ligne:https://ncbi.nlm.nih.gov/pmc/articles/PMC5344883/
https://ncbi.nlm.nih.gov/pubmed/28316656
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-017-0198-y
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