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

Structural insights into the activation of metabotropic glutamate receptors

(2019) Antoine Koehl et al.   NATURE

Computational Drug Design Applied to the Study of Metabotropic Glutamate Receptors

(2019) Claudia Llinas del Torrent et al.   MOLECULES

Mechanisms Underlying Allosteric Molecular Switches of Metabotropic Glutamate Receptor 5

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

Allosteric Modulation Mechanism of the mGluR5 Transmembrane Domain

(2019) Xiaojing Cong et al.   Journal of Chemical Information and Modeling

Analysis of tractable allosteric sites in G protein-coupled receptors

(2019) Amanda E. Wakefield et al.   Scientific Reports

Allosteric activation of metabotropic glutamate receptor 5

(2019) Balázs Jójárt et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

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

Is It Reliable to Take the Molecular Docking Top Scoring Position as the Best Solution without Considering Available Structural Data?

(2018) David Ramírez et al.   MOLECULES

Structural insights into G-protein-coupled receptor allostery

(2018) David M. Thal et al.   NATURE

E-pharmacophore-based screening of mGluR5 negative allosteric modulators for central nervous system disorder

(2018) Sitrarasu Vijaya Prabhu et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Signaling within Allosteric Machines: Signal Transmission Pathways Inside G Protein-Coupled Receptors

(2017) Damian Bartuzi et al.   MOLECULES

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

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

Applying Structure-Based Drug Design Approaches to Allosteric Modulators of GPCRs

(2017) Miles Congreve et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Practical Strategies and Concepts in GPCR Allosteric Modulator Discovery: Recent Advances with Metabotropic Glutamate Receptors

(2016) Craig W. Lindsley et al.   CHEMICAL REVIEWS

D3R grand challenge 2015: Evaluation of protein–ligand pose and affinity predictions

(2016) Symon Gathiaka et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The ChEMBL database in 2017

(2016) Anna Gaulton et al.   NUCLEIC ACIDS RESEARCH

Allosteric Binding Site and Activation Mechanism of Class C G-Protein Coupled Receptors: Metabotropic Glutamate Receptor Family

(2015) Zhiwei Feng et al.   AAPS Journal

Insights into the interaction of negative allosteric modulators with the metabotropic glutamate receptor 5: Discovery and computational modeling of a new series of ligands with nanomolar affinity

(2015) Andrew Anighoro et al.   BIOORGANIC & MEDICINAL CHEMISTRY

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

Selective Negative Allosteric Modulation Of Metabotropic Glutamate Receptors – A Structural Perspective of Ligands and Mutants

(2015) Kasper Harpsøe et al.   Scientific Reports

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

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

Structure-Based Virtual Screening for Drug Discovery: Principles, Applications and Recent Advances

(2014) Evanthia Lionta et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Application of Computational Methods for the Design of BACE-1 Inhibitors: Validation of in Silico Modelling

(2014) Marek Bajda et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Computational Analysis of Negative and Positive Allosteric Modulator Binding and Function in Metabotropic Glutamate Receptor 5 (In)Activation

(2014) James A. R. Dalton et al.   Journal of Chemical Information and Modeling

Selecting an Optimal Number of Binding Site Waters To Improve Virtual Screening Enrichments Against the Adenosine A2A Receptor

(2014) Eelke B. Lenselink et al.   Journal of Chemical Information and Modeling

Confidence limits, error bars and method comparison in molecular modeling. Part 1: The calculation of confidence intervals

(2014) A. Nicholls   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Structure of class C GPCR metabotropic glutamate receptor 5 transmembrane domain

(2014) Andrew S. Doré et al.   NATURE

mGluR5: Exploration of Orthosteric and Allosteric Ligand Binding Pockets and Their Applications to Drug Discovery

(2014) Christina Mølck et al.   NEUROCHEMICAL RESEARCH

Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

(2013) G. Madhavi Sastry et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Structure-Activity Relationships for Negative Allosteric mGluR5 Modulators

(2012) Birgitte H. Kaae et al.   ChemMedChem

Action of Molecular Switches in GPCRs - Theoretical and Experimental Studies

(2012) B. Trzaskowski et al.   CURRENT MEDICINAL CHEMISTRY

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

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

Ligand and Decoy Sets for Docking to G Protein-Coupled Receptors

(2011) Edgar A. Gatica et al.   Journal of Chemical Information and Modeling

Metabotropic Glutamate Receptors: Physiology, Pharmacology, and Disease

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

Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments

(2010) Madhavi Sastry et al.   Journal of Chemical Information and Modeling

Analysis and comparison of 2D fingerprints: Insights into database screening performance using eight fingerprint methods

(2010) Jianxin Duan et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

High-Throughput Virtual Screening of Proteins Using GRID Molecular Interaction Fields

(2009) Simone Sciabola et al.   Journal of Chemical Information and Modeling

Evaluation of Homology Modeling of G-Protein-Coupled Receptors in Light of the A2AAdenosine Receptor Crystallographic Structure

(2009) Andrei A. Ivanov et al.   JOURNAL OF MEDICINAL CHEMISTRY

Multiple Switches in G Protein-Coupled Receptor Activation

(2009) Shivani Ahuja et al.   TRENDS IN PHARMACOLOGICAL SCIENCES