Structure-Based Discovery of Negative Allosteric Modulators of the Metabotropic Glutamate Receptor 5

Property-Unmatched Decoys in Docking Benchmarks

(2021) Reed M. Stein et al.   Journal of Chemical Information and Modeling

Agonists and allosteric modulators promote signaling from different metabotropic glutamate receptor 5 conformations

(2021) Chady Nasrallah et al.   Cell Reports

A practical guide to large-scale docking

(2021) Brian J. Bender et al.   Nature Protocols

Structure-Based Virtual Screening for Ligands of G Protein–Coupled Receptors: What Can Molecular Docking Do for You?

(2021) Flavio Ballante et al.   PHARMACOLOGICAL REVIEWS

Acetylene Group, Friend or Foe in Medicinal Chemistry

(2020) Tanaji T. Talele   JOURNAL OF MEDICINAL CHEMISTRY

Impact of GPCR Structures on Drug Discovery

(2020) Miles Congreve et al.   CELL

International Union of Basic and Clinical Pharmacology. CXI. Pharmacology, Signaling, and Physiology of Metabotropic Glutamate Receptors

(2020) Karen J. Gregory et al.   PHARMACOLOGICAL REVIEWS

Structural insights into the activation of metabotropic glutamate receptors

(2019) Antoine Koehl et al.   NATURE

Mechanisms Underlying Allosteric Molecular Switches of Metabotropic Glutamate Receptor 5

(2019) Claudia Llinas del Torrent et al.   Journal of Chemical Information and Modeling

Neuropharmacological Insight from Allosteric Modulation of mGlu Receptors

(2019) Branden J. Stansley et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

The role of water and protein flexibility in the structure-based virtual screening of allosteric GPCR modulators: an mGlu5 receptor case study

(2019) Zoltán Orgován et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Fragment Based Optimization of Metabotropic Glutamate Receptor 2 (mGluR2) Positive Allosteric Modulators in the Absence of Structural Information

(2018) György Szabó et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure-Based Optimization Strategies for G Protein-Coupled Receptor (GPCR) Allosteric Modulators: A Case Study from Analyses of New Metabotropic Glutamate Receptor 5 (mGlu5) X-ray Structures

(2018) John A. Christopher et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure-based discovery of selective positive allosteric modulators of antagonists for the M2muscarinic acetylcholine receptor

(2018) Magdalena Korczynska et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Allosteric Modulation of Class A GPCRs: Targets, Agents, and Emerging Concepts

(2018) Eric A. Wold et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery and Preclinical Characterization of 3-((4-(4-Chlorophenyl)-7-fluoroquinoline-3-yl)sulfonyl)benzonitrile, a Novel Non-acetylenic Metabotropic Glutamate Receptor 5 (mGluR5) Negative Allosteric Modulator for Psychiatric Indications

(2017) János Galambos et al.   JOURNAL OF MEDICINAL CHEMISTRY

Trends in GPCR drug discovery: new agents, targets and indications

(2017) Alexander S. Hauser et al.   NATURE REVIEWS DRUG DISCOVERY

Metabotropic glutamate receptors and neurodegenerative diseases

(2017) Fabiola M. Ribeiro et al.   PHARMACOLOGICAL RESEARCH

4-Aryl-3-arylsulfonyl-quinolines as negative allosteric modulators of metabotropic GluR5 receptors: From HTS hit to development candidate

(2016) János Galambos et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

The ChEMBL database in 2017

(2016) Anna Gaulton et al.   NUCLEIC ACIDS RESEARCH

Targeting metabotropic glutamate receptors (mGluRs) in Parkinson's disease

(2015) Marianne Amalric   CURRENT OPINION IN PHARMACOLOGY

ZINC 15 – Ligand Discovery for Everyone

(2015) Teague Sterling et al.   Journal of Chemical Information and Modeling

Fragment and Structure-Based Drug Discovery for a Class C GPCR: Discovery of the mGlu5 Negative Allosteric Modulator HTL14242 (3-Chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile)

(2015) John A. Christopher et al.   JOURNAL OF MEDICINAL CHEMISTRY

Generic GPCR residue numbers – aligning topology maps while minding the gaps

(2015) Vignir Isberg et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

AFQ056/mavoglurant, a novel clinically effective mGluR5 antagonist: Identification, SAR and pharmacological characterization

(2014) Ivo Vranesic et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Thieno[2,3-b]pyridines as negative allosteric modulators of metabotropic GluR5 receptors: Hit-to-lead optimization

(2014) Katalin Nógrádi et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Discovery and Preclinical Characterization of 1-Methyl-3-(4-methylpyridin-3-yl)-6-(pyridin-2-ylmethoxy)-1H-pyrazolo-[3,4-b]pyrazine (PF470): A Highly Potent, Selective, and Efficacious Metabotropic Glutamate Receptor 5 (mGluR5) Negative Allosteric Modulator

(2014) Lei Zhang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure of class C GPCR metabotropic glutamate receptor 5 transmembrane domain

(2014) Andrew S. Doré et al.   NATURE

The role of ligand efficiency metrics in drug discovery

(2014) Andrew L. Hopkins et al.   NATURE REVIEWS DRUG DISCOVERY

Ligand Pose and Orientational Sampling in Molecular Docking

(2013) Ryan G. Coleman et al.   PLoS One

ZINC: A Free Tool to Discover Chemistry for Biology

(2012) John J. Irwin et al.   Journal of Chemical Information and Modeling

Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking

(2012) Michael M. Mysinger et al.   JOURNAL OF MEDICINAL CHEMISTRY

“Molecular Switches” on mGluR Allosteric Ligands That Modulate Modes of Pharmacology

(2011) Michael R. Wood et al.   BIOCHEMISTRY

AFQ056, a new mGluR5 antagonist for treatment of fragile X syndrome

(2011) Josien Levenga et al.   NEUROBIOLOGY OF DISEASE

Metabotropic Glutamate Receptors: Physiology, Pharmacology, and Disease

(2010) Colleen M. Niswender et al.   Annual Review of Pharmacology and Toxicology

Hit-to-lead optimization of disubstituted oxadiazoles and tetrazoles as mGluR5 NAMs

(2010) Gábor Wágner et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Carbamoyloximes as novel non-competitive mGlu5 receptor antagonists

(2010) János Galambos et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Potential Psychiatric Applications of Metabotropic Glutamate Receptor Agonists and Antagonists

(2010) John H. Krystal et al.   CNS DRUGS

Rapid Context-Dependent Ligand Desolvation in Molecular Docking

(2010) Michael M. Mysinger et al.   Journal of Chemical Information and Modeling

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays

(2010) Jonathan B. Baell et al.   JOURNAL OF MEDICINAL CHEMISTRY

Synthesis and SAR of novel, non-MPEP chemotype mGluR5 NAMs identified by functional HTS

(2009) Ya Zhou et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Discovery and SAR of novel mGluR5 non-competitive antagonists not based on an MPEP chemotype

(2009) Alice L. Rodriguez et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Automated Docking Screens: A Feasibility Study

(2009) John J. Irwin et al.   JOURNAL OF MEDICINAL CHEMISTRY

Ligand efficiency and fragment-based drug discovery

(2008) Scott D. Bembenek et al.   DRUG DISCOVERY TODAY