Literature DB >> 30151082

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

Daniel Merk1, Francesca Grisoni1,2, Lukas Friedrich1, Elena Gelzinyte1, Gisbert Schneider1.   

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.

Entities:  

Year:  2018        PMID： 30151082      PMCID： PMC6096356          DOI： 10.1039/c8md00134k

Source DB:  PubMed          Journal:  Medchemcomm        ISSN： 2040-2503            Impact factor:   3.597


  23 in total

1.  Application of associative neural networks for prediction of lipophilicity in ALOGPS 2.1 program.

Authors:  Igor V Tetko; Vsevolod Yu Tanchuk
Journal:  J Chem Inf Comput Sci       Date:  2002 Sep-Oct

Review 2.  Design of selective nuclear receptor modulators: RAR and RXR as a case study.

Authors:  Angel R de Lera; William Bourguet; Lucia Altucci; Hinrich Gronemeyer
Journal:  Nat Rev Drug Discov       Date:  2007-10       Impact factor: 84.694

3.  Scaffold hopping by "fuzzy" pharmacophores and its application to RNA targets.

Authors:  Yusuf Tanrikulu; Manuel Nietert; Ute Scheffer; Ewgenij Proschak; Kristina Grabowski; Petra Schneider; Markus Weidlich; Michael Karas; Michael Göbel; Gisbert Schneider
Journal:  Chembiochem       Date:  2007-11-05       Impact factor: 3.164

Review 4.  Retinoid X receptor ligands: a patent review (2007 - 2013).

Authors:  Shoya Yamada; Hiroki Kakuta
Journal:  Expert Opin Ther Pat       Date:  2014-01-24       Impact factor: 6.674

5.  An Endogenous Mammalian Retinoid X Receptor Ligand, At Last!

Authors:  Ángel R de Lera; Wojciech Krezel; Ralph Rühl
Journal:  ChemMedChem       Date:  2016-05-06       Impact factor: 3.466

6.  Firefly luciferase in chemical biology: a compendium of inhibitors, mechanistic evaluation of chemotypes, and suggested use as a reporter.

Authors:  Natasha Thorne; Min Shen; Wendy A Lea; Anton Simeonov; Scott Lovell; Douglas S Auld; James Inglese
Journal:  Chem Biol       Date:  2012-08-24

7.  Synthesis and structure-activity relationships of novel retinoid X receptor-selective retinoids.

Authors:  M F Boehm; L Zhang; B A Badea; S K White; D E Mais; E Berger; C M Suto; M E Goldman; R A Heyman
Journal:  J Med Chem       Date:  1994-09-02       Impact factor: 7.446

8.  Retinoid X receptor gamma signaling accelerates CNS remyelination.

Authors:  Jeffrey K Huang; Andrew A Jarjour; Brahim Nait Oumesmar; Christophe Kerninon; Anna Williams; Wojciech Krezel; Hiroyuki Kagechika; Julien Bauer; Chao Zhao; Anne Baron-Van Evercooren; Pierre Chambon; Charles Ffrench-Constant; Robin J M Franklin
Journal:  Nat Neurosci       Date:  2010-12-05       Impact factor: 24.884

9.  DOGS: reaction-driven de novo design of bioactive compounds.

Authors:  Markus Hartenfeller; Heiko Zettl; Miriam Walter; Matthias Rupp; Felix Reisen; Ewgenij Proschak; Sascha Weggen; Holger Stark; Gisbert Schneider
Journal:  PLoS Comput Biol       Date:  2012-02-16       Impact factor: 4.475

10.  Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for 'Orphan' Molecules.

Authors:  Michael Reutlinger; Christian P Koch; Daniel Reker; Nickolay Todoroff; Petra Schneider; Tiago Rodrigues; Gisbert Schneider
Journal:  Mol Inform       Date:  2013-02-07       Impact factor: 3.353
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  5 in total

1.  Validation strategies for target prediction methods.

Authors:  Neann Mathai; Ya Chen; Johannes Kirchmair
Journal:  Brief Bioinform       Date:  2020-05-21       Impact factor: 11.622

2.  Discovery of Novel Molecular Frameworks of Farnesoid X Receptor Modulators by Ensemble Machine Learning.

Authors:  Daniel Merk; Francesca Grisoni; Kay Schaller; Lukas Friedrich; Gisbert Schneider
Journal:  ChemistryOpen       Date:  2018-10-02       Impact factor: 2.911

3.  Scaffold-Hopping from Synthetic Drugs by Holistic Molecular Representation.

Authors:  Francesca Grisoni; Daniel Merk; Ryan Byrne; Gisbert Schneider
Journal:  Sci Rep       Date:  2018-11-07       Impact factor: 4.379

4.  Biaryl scaffold-focused virtual screening for anti-aggregatory and neuroprotective effects in Alzheimer's disease.

Authors:  Sidra Khalid; Muhammad Ammar Zahid; Hussain Ali; Yeong S Kim; Salman Khan
Journal:  BMC Neurosci       Date:  2018-11-13       Impact factor: 3.288

5.  Comprehensive Set of Tertiary Complex Structures and Palmitic Acid Binding Provide Molecular Insights into Ligand Design for RXR Isoforms.

Authors:  Apirat Chaikuad; Julius Pollinger; Michael Rühl; Xiaomin Ni; Whitney Kilu; Jan Heering; Daniel Merk
Journal:  Int J Mol Sci       Date:  2020-11-11       Impact factor: 5.923
  5 in total

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