Spotting and designing promiscuous ligands for drug discovery.

Journal Article (Journal Article)

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.

Full Text

Duke Authors

Cited Authors

  • Schneider, P; Röthlisberger, M; Reker, D; Schneider, G

Published Date

  • January 2016

Published In

Volume / Issue

  • 52 / 6

Start / End Page

  • 1135 - 1138

PubMed ID

  • 26602698

Electronic International Standard Serial Number (EISSN)

  • 1364-548X

International Standard Serial Number (ISSN)

  • 1359-7345

Digital Object Identifier (DOI)

  • 10.1039/c5cc07506h


  • eng