Pharmacophore-based discovery of FXR agonists. Part I: Model development and experimental validation

Daniela Schuster; Patrick Markt; Ulrike Grienke; Judit Mihaly-Bison; Markus Binder; Stefan M. Noha; Judith M. Rollinger; Hermann Stuppner; Valery N. Bochkov; Gerhard Wolber

doi:10.1016/j.bmc.2011.09.056

Pharmacophore-based discovery of FXR agonists. Part I: Model development and experimental validation

Daniela Schuster
, Patrick Markt
, Ulrike Grienke
, Judit Mihaly-Bison
, Markus Binder
, Stefan M. Noha
, Judith M. Rollinger
, Hermann Stuppner
, Valery N. Bochkov
, Gerhard Wolber

Publications: Contribution to journal › Article › Peer Reviewed

Original language	English
Pages (from-to)	7168-7180
Number of pages	13
Journal	Bioorganic & Medicinal Chemistry
Volume	19
Issue number	23
DOIs	https://doi.org/10.1016/j.bmc.2011.09.056
Publication status	Published - 1 Dec 2011
Externally published	Yes

Funding

This work was funded by the NFN-project 'Drugs from Nature Targeting Inflammation - DNTI', Subprojects-No. S10702/10711, S10703, and S10709/10713 from the Austrian Science Fund (FWF). D.S. is grateful for a young talents grant and the Erika Cremer Habilitations Program from the University of Innsbruck. We thank the National Cancer Institute for providing the FXR test compounds free of charge.

Austrian Fields of Science 2012

104013 Natural product chemistry

Keywords

Farnesoid X receptor
Molecular modeling
Virtual screening
Lead identification
FXR agonist
FARNESOID-X-RECEPTOR
BILE-ACID RECEPTOR
NUCLEAR RECEPTOR
DRUG DISCOVERY
POTENT
IDENTIFICATION
ANTAGONIST
ACTIVATION
DATABASE
ANALOGS

Access to Document

10.1016/j.bmc.2011.09.056

Cite this

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title = "Pharmacophore-based discovery of FXR agonists. Part I: Model development and experimental validation",

keywords = "Farnesoid X receptor, Molecular modeling, Virtual screening, Lead identification, FXR agonist, FARNESOID-X-RECEPTOR, BILE-ACID RECEPTOR, NUCLEAR RECEPTOR, DRUG DISCOVERY, POTENT, IDENTIFICATION, ANTAGONIST, ACTIVATION, DATABASE, ANALOGS",

author = "Daniela Schuster and Patrick Markt and Ulrike Grienke and Judit Mihaly-Bison and Markus Binder and Noha, \{Stefan M.\} and Rollinger, \{Judith M.\} and Hermann Stuppner and Bochkov, \{Valery N.\} and Gerhard Wolber",

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AU - Schuster, Daniela

AU - Markt, Patrick

AU - Grienke, Ulrike

AU - Mihaly-Bison, Judit

AU - Binder, Markus

AU - Noha, Stefan M.

AU - Rollinger, Judith M.

AU - Stuppner, Hermann

AU - Bochkov, Valery N.

AU - Wolber, Gerhard

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KW - Virtual screening

KW - Lead identification

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KW - BILE-ACID RECEPTOR

KW - NUCLEAR RECEPTOR

KW - DRUG DISCOVERY

KW - POTENT

KW - IDENTIFICATION

KW - ANTAGONIST

KW - ACTIVATION

KW - DATABASE

KW - ANALOGS

U2 - 10.1016/j.bmc.2011.09.056

DO - 10.1016/j.bmc.2011.09.056

M3 - Article

SN - 0968-0896

VL - 19

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JO - Bioorganic & Medicinal Chemistry

JF - Bioorganic & Medicinal Chemistry

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