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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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Bibliographic Details
Published in:J Cheminform
Main Authors: O’Hagan, Steve, Kell, Douglas B.
Format: Artigo
Language:Inglês
Published: Springer International Publishing 2017
Subjects:
Online Access: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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