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

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

doi:10.1039/c8md00134k

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 journal › Article › Academic › peer-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 language	English
Pages (from-to)	1289-1292
Number of pages	4
Journal	MedChemComm
Volume	9
Issue number	8
DOIs	https://doi.org/10.1039/c8md00134k
Publication status	Published - 1 Aug 2018
Externally published	Yes

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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AU - Grisoni, Francesca

AU - Friedrich, Lukas

AU - Gelzinyte, Elena

AU - Schneider, Gisbert

N1 - 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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AB - 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.

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

Abstract

Bibliographical note

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