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A ‘rule of 0.5’ for the metabolite-likeness of approved pharmaceutical drugs

We exploit the recent availability of a community reconstruction of the human metabolic network (‘Recon2’) to study how close in structural terms are marketed drugs to the nearest known metabolite(s) that Recon2 contains. While other encodings using different kinds of chemical fingerprints give grea...

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Détails bibliographiques
Publié dans:Metabolomics
Auteurs principaux: O′Hagan, Steve, Swainston, Neil, Handl, Julia, Kell, Douglas B.
Format: Artigo
Langue:Inglês
Publié: Springer US 2014
Sujets:
Accès en ligne:https://ncbi.nlm.nih.gov/pmc/articles/PMC4342520/
https://ncbi.nlm.nih.gov/pubmed/25750602
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s11306-014-0733-z
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