Scaffold hopping from synthetic RXR modulators by virtual screening and de novo design

Daniel Merk, Francesca Grisoni, Lukas Friedrich, Elena Gelzinyte, Gisbert Schneider

Research output: Contribution to journalArticleAcademicpeer-review

12 Citations (Scopus)

Abstract

The lack of potent subtype-selective modulators of retinoid X receptors (RXRs) has hindered their full exploitation as promising drug targets. Using computational similarity searching, target prediction and automated de novo design, we identified novel RXR ligands exhibiting innovative molecular frameworks, pronounced receptor-subtype preference and suitable properties for hit-to-lead expansion.

Original languageEnglish
Pages (from-to)1289-1292
Number of pages4
JournalMedChemComm
Volume9
Issue number8
DOIs
Publication statusPublished - 1 Aug 2018
Externally publishedYes

Bibliographical note

Funding Information:
This research was financially supported by the Swiss National Science Foundation (grant no. IZSEZ0_177477). D. M. was supported by an ETH Zurich Postdoctoral Fellowship (grant no. 16-2 FEL-07).

Publisher Copyright:
© The Royal Society of Chemistry.

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