Consensus rank orderings of molecular fingerprints illustrate the most genuine similarities between marketed drugs and small endogenous human metabolites, but highlight exogenous natural products as the most important ‘natural’ drug transporter substrates

Consensus rank orderings of molecular fingerprints illustrate the most genuine similarities between marketed drugs and small endogenous human metabolites, but highlight exogenous natural products as the most important ‘natural’ drug transporter substrates

We compare several molecular fingerprint encodings for marketed, small molecule drugs, and assess how their rank order varies with the fingerprint in terms of the Tanimoto similarity to the most similar endogenous human metabolite as taken from Recon2. For the great majority of drugs, the rank order...

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Bibliographic Details
Main Authors: Steve O'Hagan, Douglas Bruce Kell
Format: Article
Language:English
Published: International Association of Physical Chemists (IAPC) 2017-06-01
Series:ADMET and DMPK
Subjects:
Drug transporters
cheminformatics
SLCs
natural products
Online Access:http://pub.iapchem.org/ojs/index.php/admet/article/view/376

Internet

http://pub.iapchem.org/ojs/index.php/admet/article/view/376

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