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

MedChemComm
Daniel MerkGisbert Schneider

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.

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Citations

Apr 12, 2019·ChemMedChem·Francesca GrisoniGisbert Schneider
Jun 21, 2019·Briefings in Bioinformatics·Neann MathaiJohannes Kirchmair
Nov 9, 2018·Scientific Reports·Francesca GrisoniGisbert Schneider
Apr 27, 2019·Molecular and Cellular Endocrinology·Wojciech KrężelAngel R de Lera
Jul 13, 2021·Journal of Medicinal Chemistry·Sabine WillemsDaniel Merk
Jan 23, 2019·Journal of Chemical Information and Modeling·Francesca GrisoniDavide Ballabio
Sep 19, 2019·ACS Medicinal Chemistry Letters·Julius PollingerDaniel Merk

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Methods Mentioned

BETA
PCR

Software Mentioned

LIQUID
SPiDER
ChEMBL
RDKit
CATS

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