Spotting and designing promiscuous ligands for drug discovery.

TitleSpotting and designing promiscuous ligands for drug discovery.
Publication TypeJournal Article
Year of Publication2016
AuthorsP Schneider, M Röthlisberger, D Reker, and G Schneider
JournalChemical Communications
Volume52
Start Page1135
Issue6
Pagination1135 - 1138
Date Published01/2016
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.

DOI10.1039/c5cc07506h
Short TitleChemical Communications