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

Onderzoeksoutput: Bijdrage aan tijdschrift › Tijdschriftartikel › Academic › peer review

20 Citaten (Scopus)

Samenvatting

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.

Originele taal-2	Engels
Pagina's (van-tot)	1289-1292
Aantal pagina's	4
Tijdschrift	MedChemComm
Volume	9
Nummer van het tijdschrift	8
DOI's	https://doi.org/10.1039/c8md00134k
Status	Gepubliceerd - 1 aug. 2018
Extern gepubliceerd	Ja

Bibliografische nota

Publisher Copyright:
© The Royal Society of Chemistry.

Financiering

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).

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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.",

author = "Daniel Merk and Francesca Grisoni and Lukas Friedrich and Elena Gelzinyte and Gisbert Schneider",

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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

Samenvatting

Bibliografische nota

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