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Issue 6, 2016
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Spotting and designing promiscuous ligands for drug discovery

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Abstract

The promiscuous binding behavior of bioactive compounds forms a mechanistic basis for understanding polypharmacological drug action. We present the development and prospective application of a computational tool for identifying potential promiscuous drug-like ligands. In combination with computational target prediction methods, the approach provides a working concept for rationally designing such molecular structures. We could confirm the multi-target binding of a de novo generated compound in a proof-of-concept study relying on the new method.

Graphical abstract: Spotting and designing promiscuous ligands for drug discovery

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Article information


Submitted
07 Sep 2015
Accepted
17 Nov 2015
First published
25 Nov 2015

Chem. Commun., 2016,52, 1135-1138
Article type
Communication

Spotting and designing promiscuous ligands for drug discovery

P. Schneider, M. Röthlisberger, D. Reker and G. Schneider, Chem. Commun., 2016, 52, 1135
DOI: 10.1039/C5CC07506H

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