Literature DB >> 29901398

Computer-Assisted Discovery of Retinoid X Receptor Modulating Natural Products and Isofunctional Mimetics.

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

Abstract

Natural products (NPs) are progressively recognized as invaluable source of pharmacological tools and lead structures. To enable NP-inspired retinoid X receptor (RXR) modulator design, three novel RXR-targeting NPs were computationally identified. Among them, valerenic acid was found to be selective for RXRβ, rendering it a unique pharmacological tool compound. The NPs then served as templates for automated, ligand-based de novo design of innovative, easily accessible mimetics that inherited the biological activities of their natural templates.

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Year:  2018        PMID： 29901398     DOI： 10.1021/acs.jmedchem.8b00494

Source DB:  PubMed          Journal:  J Med Chem        ISSN： 0022-2623            Impact factor:   7.446


  11 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.  Molecular Scaffold Hopping via Holistic Molecular Representation.

Authors:  Francesca Grisoni; Gisbert Schneider
Journal:  Methods Mol Biol       Date:  2021

Review 4.  A review of the molecular design and biological activities of RXR agonists.

Authors:  Nathalia Rodrigues de Almeida; Martin Conda-Sheridan
Journal:  Med Res Rev       Date:  2019-04-03       Impact factor: 12.944

5.  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

6.  CReM: chemically reasonable mutations framework for structure generation.

Authors:  Pavel Polishchuk
Journal:  J Cheminform       Date:  2020-04-22       Impact factor: 5.514

7.  BRADSHAW: a system for automated molecular design.

Authors:  Darren V S Green; Stephen Pickett; Chris Luscombe; Stefan Senger; David Marcus; Jamel Meslamani; David Brett; Adam Powell; Jonathan Masson
Journal:  J Comput Aided Mol Des       Date:  2019-10-21       Impact factor: 3.686

8.  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

Review 9.  Natural product drug discovery in the artificial intelligence era.

Authors:  F I Saldívar-González; V D Aldas-Bulos; J L Medina-Franco; F Plisson
Journal:  Chem Sci       Date:  2021-12-13       Impact factor: 9.825

10.  NP-Scout: Machine Learning Approach for the Quantification and Visualization of the Natural Product-Likeness of Small Molecules.

Authors:  Ya Chen; Conrad Stork; Steffen Hirte; Johannes Kirchmair
Journal:  Biomolecules       Date:  2019-01-24
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