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

Involvement of mutant and wild-type CYSLTR2 in the development and progression of uveal nevi and melanoma

(2021) Rogier J. Nell et al.   BMC CANCER

Decision Making in Structure-Based Drug Discovery: Visual Inspection of Docking Results

(2021) André Fischer et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure‐guided Design of G Protein‐coupled Receptor Polypharmacology

(2021) Stefanie Kampen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Controlling the selectivity of aminergic GPCR ligands from the extracellular vestibule

(2021) Attila Egyed et al.   BIOORGANIC CHEMISTRY

Virtual discovery of melatonin receptor ligands to modulate circadian rhythms

(2020) Reed M. Stein et al.   NATURE

Structure of the neurotensin receptor 1 in complex with β-arrestin 1

(2020) Weijiao Huang et al.   NATURE

Structure-based discovery of potent and selective melatonin receptor agonists

(2020) Nilkanth Patel et al.   eLife

A 2A adenosine receptor antagonists: From caffeine to selective non‐xanthines

(2020) Kenneth A. Jacobson et al.   BRITISH JOURNAL OF PHARMACOLOGY

Impact of GPCR Structures on Drug Discovery

(2020) Miles Congreve et al.   CELL

A Focus on Unusual ECL2 Interactions Yields β 2 ‐Adrenergic Receptor Antagonists with Unprecedented Scaffolds

(2020) Magdalena M. Scharf et al.   ChemMedChem

An allosteric modulator binds to a conformational hub in the β2 adrenergic receptor

(2020) Xiangyu Liu et al.   Nature Chemical Biology

Performance of virtual screening against GPCR homology models: Impact of template selection and treatment of binding site plasticity

(2020) Mariama Jaiteh et al.   PLoS Computational Biology

X‐Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A 2A Adenosine Receptor Antagonists

(2020) Willem Jespers et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Accurate Prediction of GPCR Ligand Binding Affinity with Free Energy Perturbation

(2020) Francesca Deflorian et al.   Journal of Chemical Information and Modeling

Molecular basis of β-arrestin coupling to formoterol-bound β1-adrenoceptor

(2020) Yang Lee et al.   NATURE

Structure-based development of a subtype-selective orexin 1 receptor antagonist

(2020) Jan Hellmann et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Conformational Basis of G Protein-Coupled Receptor Signaling Versatility

(2020) Laura M. Wingler et al.   TRENDS IN CELL BIOLOGY

Structure of a Hallucinogen-Activated Gq-Coupled 5-HT2A Serotonin Receptor

(2020) Kuglae Kim et al.   CELL

Structure-Based Discovery of Novel Ligands for the Orexin 2 Receptor

(2020) Jakub Gunera et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structural Basis of the Activation of Heterotrimeric Gs-Protein by Isoproterenol-Bound β1-Adrenergic Receptor

(2020) Minfei Su et al.   MOLECULAR CELL

Generating multibillion chemical space of readily accessible screening compounds

(2020) Oleksandr O. Grygorenko et al.   iScience

Structure-Based Virtual Screening of Ultra-Large Library Yields Potent Antagonists for a Lipid GPCR

(2020) Arman A. Sadybekov et al.   Biomolecules

Advancing Chemokine GPCR Structure Based Drug Discovery

(2019) Suwen Zhao et al.   STRUCTURE

Molecular dynamics-guided discovery of an ago-allosteric modulator for GPR40/FFAR1

(2019) Michael Lückmann et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Structures of the 5-HT2A receptor in complex with the antipsychotics risperidone and zotepine

(2019) Kanako Terakado Kimura et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Ultra-large library docking for discovering new chemotypes

(2019) Jiankun Lyu et al.   NATURE

The next level in chemical space navigation: going far beyond enumerable compound libraries

(2019) Torsten Hoffmann et al.   DRUG DISCOVERY TODAY

XFEL structures of the human MT2 melatonin receptor reveal the basis of subtype selectivity

(2019) Linda C. Johansson et al.   NATURE

Structural basis of ligand recognition at the human MT1 melatonin receptor

(2019) Benjamin Stauch et al.   NATURE

Interrogating dense ligand chemical space with a forward-synthetic library

(2019) Florent Chevillard et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Analysis of tractable allosteric sites in G protein-coupled receptors

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

Cryo-Electron Microscopy: Moving Beyond X-Ray Crystal Structures for Drug Receptors and Drug Development

(2019) Javier García-Nafría et al.   Annual Review of Pharmacology and Toxicology

Influence of the Structural Accuracy of Homology Models on Their Applicability to Docking-Based Virtual Screening: The β2 Adrenergic Receptor as a Case Study

(2019) Stefano Costanzi et al.   Journal of Chemical Information and Modeling

Conformational transitions of a neurotensin receptor 1–Gi1 complex

(2019) Hideaki E. Kato et al.   NATURE

Cryo-EM structure of oxysterol-bound human Smoothened coupled to a heterotrimeric Gi

(2019) Xiaofeng Qi et al.   NATURE

Ligand-guided homology modeling drives identification of novel histamine H3 receptor ligands

(2019) David Schaller et al.   PLoS One

Molecular basis of opioid action: from structures to new leads

(2019) Aashish Manglik   BIOLOGICAL PSYCHIATRY

Asthma pharmacotherapy: an update on leukotriene treatments

(2019) Hoang Kim Tu Trinh et al.   Expert Review of Respiratory Medicine

THE CONCISE GUIDE TO PHARMACOLOGY 2019/20: G protein‐coupled receptors

(2019) Stephen P H Alexander et al.   BRITISH JOURNAL OF PHARMACOLOGY

A complex structure of arrestin-2 bound to a G protein-coupled receptor

(2019) Wanchao Yin et al.   CELL RESEARCH

Comparative Docking to Distinct G Protein–Coupled Receptor Conformations Exclusively Yields Ligands with Agonist Efficacy

(2019) Magdalena M. Scharf et al.   MOLECULAR PHARMACOLOGY

G Protein–Coupled Receptors in Asthma Therapy: Pharmacology and Drug Action

(2019) Stacy Gelhaus Wendell et al.   PHARMACOLOGICAL REVIEWS

Structure-based mechanism of cysteinyl leukotriene receptor inhibition by antiasthmatic drugs

(2019) Aleksandra Luginina et al.   Science Advances

Identification of new potent A1 adenosine receptor antagonists using a multistage virtual screening approach

(2019) Yu Wei et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Docking Finds GPCR Ligands in Dark Chemical Matter

(2019) Flavio Ballante et al.   JOURNAL OF MEDICINAL CHEMISTRY

Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis

(2019) Mathieu Rappas et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structural basis of ligand selectivity and disease mutations in cysteinyl leukotriene receptors

(2019) Anastasiia Gusach et al.   Nature Communications

The Molecular Basis of G Protein–Coupled Receptor Activation

(2018) William I. Weis et al.   Annual Review of Biochemistry

Structural Basis for G Protein–Coupled Receptor Signaling

(2018) Sarah C. Erlandson et al.   Annual Review of Biophysics

5-HT 2C Receptor Structures Reveal the Structural Basis of GPCR Polypharmacology

(2018) Yao Peng et al.   CELL

Protein structure-based drug design: from docking to molecular dynamics

(2018) Paweł Śledź et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Discovery of potent and novel smoothened antagonists via structure-based virtual screening and biological assays

(2018) Wenfeng Lu et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Small Molecule Allosteric Modulators of G-Protein-Coupled Receptors: Drug–Target Interactions

(2018) Shaoyong Lu et al.   JOURNAL OF MEDICINAL CHEMISTRY

Selectivity Challenges in Docking Screens for GPCR Targets and Anti-Targets

(2018) Dahlia R Weiss et al.   JOURNAL OF MEDICINAL CHEMISTRY

Docking Screens for Dual Inhibitors of Disparate Drug Targets for Parkinson’s Disease

(2018) Mariama Jaiteh et al.   JOURNAL OF MEDICINAL CHEMISTRY

Binding-Site Compatible Fragment Growing Applied to the Design of β2-Adrenergic Receptor Ligands

(2018) Florent Chevillard et al.   JOURNAL OF MEDICINAL CHEMISTRY

Fingerprint-Based Machine Learning Approach to Identify Potent and Selective 5-HT2BR Ligands

(2018) Krzysztof Rataj et al.   MOLECULES

Na+-mimicking ligands stabilize the inactive state of leukotriene B4 receptor BLT1

(2018) Tetsuya Hori et al.   Nature Chemical Biology

Structure and dynamics of GPCR signaling complexes

(2018) Daniel Hilger et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

GPCRM: a homology modeling web service with triple membrane-fitted quality assessment of GPCR models

(2018) Przemysław Miszta et al.   NUCLEIC ACIDS RESEARCH

SWISS-MODEL: homology modelling of protein structures and complexes

(2018) Andrew Waterhouse et al.   NUCLEIC ACIDS RESEARCH

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

Crystal Structures of Human Orexin 2 Receptor Bound to the Subtype-Selective Antagonist EMPA

(2018) Ryoji Suno et al.   STRUCTURE

Chemical Diversity in the G Protein-Coupled Receptor Superfamily

(2018) Márton Vass et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Structure and dynamics of GPCR signaling complexes

(2018) Daniel Hilger et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Crystal structure of the human 5-HT1B serotonin receptor bound to an inverse agonist

(2018) Wanchao Yin et al.   Cell Discovery

G-Protein–Coupled Receptors in Heart Disease

(2018) Jialu Wang et al.   CIRCULATION RESEARCH

Rescoring of docking poses under Occam’s Razor: are there simpler solutions?

(2018) Michael Zhenin et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Binding Affinity via Docking: Fact and Fiction

(2018) Tatu Pantsar et al.   MOLECULES

Structure of the adenosine-bound human adenosine A1 receptor–Gi complex

(2018) Christopher J. Draper-Joyce et al.   NATURE

Cryo-EM structure of the serotonin 5-HT1B receptor coupled to heterotrimeric Go

(2018) Javier García-Nafría et al.   NATURE

Structural determinants of 5-HT2B receptor activation and biased agonism

(2018) John D. McCorvy et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Untangling the complexity of opioid receptor function

(2018) Rita J. Valentino et al.   NEUROPSYCHOPHARMACOLOGY

A benchmarking study on virtual ligand screening against homology models of human GPCRs

(2018) Victor Jun Yu Lim et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Bridging Molecular Docking to Molecular Dynamics in Exploring Ligand-Protein Recognition Process: An Overview

(2018) Veronica Salmaso et al.   Frontiers in Pharmacology

Histamine pharmacology: from Sir Henry Dale to the 21st century

(2018) Ekaterini Tiligada et al.   BRITISH JOURNAL OF PHARMACOLOGY

Structure-based exploration and pharmacological evaluation of N-substituted piperidin-4-yl-methanamine CXCR4 chemokine receptor antagonists

(2018) I. Adlere et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

ChEMBL: towards direct deposition of bioassay data

(2018) David Mendez et al.   NUCLEIC ACIDS RESEARCH

Discovery of Novel and Selective Adenosine A2A Receptor Antagonists for Treating Parkinson’s Disease through Comparative Structure-Based Virtual Screening

(2017) Sheng Tian et al.   Journal of Chemical Information and Modeling

Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations

(2017) Zoe Cournia et al.   Journal of Chemical Information and Modeling

Structure-Based Design and Discovery of New M2 Receptor Agonists

(2017) Inbar Fish et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure-Based Discovery of New Antagonist and Biased Agonist Chemotypes for the Kappa Opioid Receptor

(2017) Zhong Zheng et al.   JOURNAL OF MEDICINAL CHEMISTRY

In silico design of novel probes for the atypical opioid receptor MRGPRX2

(2017) Katherine Lansu et al.   Nature Chemical Biology

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

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

Structural basis for the cooperative allosteric activation of the free fatty acid receptor GPR40

(2017) Jun Lu et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

GPCR-SSFE 2.0—a fragment-based molecular modeling web tool for Class A G-protein coupled receptors

(2017) Catherine L. Worth et al.   NUCLEIC ACIDS RESEARCH

GPCRdb in 2018: adding GPCR structure models and ligands

(2017) Gáspár Pándy-Szekeres et al.   NUCLEIC ACIDS RESEARCH

Testing inhomogeneous solvation theory in structure-based ligand discovery

(2017) Trent E. Balius et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

D4dopamine receptor high-resolution structures enable the discovery of selective agonists

(2017) Sheng Wang et al.   SCIENCE

Structures of Human A 1 and A 2A Adenosine Receptors with Xanthines Reveal Determinants of Selectivity

(2017) Robert K.Y. Cheng et al.   STRUCTURE

Similarity- and Substructure-Based Development of β2-Adrenergic Receptor Ligands Based on Unusual Scaffolds

(2017) Denis Schmidt et al.   ACS Medicinal Chemistry Letters

Crystal structure of a multi-domain human smoothened receptor in complex with a super stabilizing ligand

(2017) Xianjun Zhang et al.   Nature Communications

Structural basis for the cooperative allosteric activation of the free fatty acid receptor GPR40

(2017) Jun Lu et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Fragment optimization for GPCRs by molecular dynamics free energy calculations: Probing druggable subpockets of the A 2A adenosine receptor binding site

(2017) Pierre Matricon et al.   Scientific Reports

Structure-Based Screening of Uncharted Chemical Space for Atypical Adenosine Receptor Agonists

(2016) David Rodríguez et al.   ACS Chemical Biology

Opioid Receptors

(2016) Christoph Stein   Annual Review of Medicine

MT1and MT2Melatonin Receptors: A Therapeutic Perspective

(2016) Jiabei Liu et al.   Annual Review of Pharmacology and Toxicology

GPCRdb: the G protein-coupled receptor database - an introduction

(2016) C Munk et al.   BRITISH JOURNAL OF PHARMACOLOGY

Allosteric Modulation as a Unifying Mechanism for Receptor Function and Regulation

(2016) Jean-Pierre Changeux et al.   CELL

GPCR Dynamics: Structures in Motion

(2016) Naomi R. Latorraca et al.   CHEMICAL REVIEWS

Structure-Based Virtual Screening for Dopamine D2Receptor Ligands as Potential Antipsychotics

(2016) Agnieszka A. Kaczor et al.   ChemMedChem

Molecular interaction fingerprint approaches for GPCR drug discovery

(2016) Márton Vass et al.   CURRENT OPINION IN PHARMACOLOGY

Structure-based discovery and binding site analysis of histamine receptor ligands

(2016) Róbert Kiss et al.   Expert Opinion on Drug Discovery

In search of novel ligands using a structure-based approach: a case study on the adenosine A2A receptor

(2016) Eelke B. Lenselink et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Design Principles for Fragment Libraries: Maximizing the Value of Learnings from Pharma Fragment-Based Drug Discovery (FBDD) Programs for Use in Academia

(2016) György M. Keserű et al.   JOURNAL OF MEDICINAL CHEMISTRY

Identification of Ligand Binding Hot Spots of the Histamine H1 Receptor following Structure-Based Fragment Optimization

(2016) Sebastiaan Kuhne et al.   JOURNAL OF MEDICINAL CHEMISTRY

Docking Screens for Novel Ligands Conferring New Biology

(2016) John J. Irwin et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structural basis of Smoothened regulation by its extracellular domains

(2016) Eamon F. X. Byrne et al.   NATURE

Allosteric nanobodies reveal the dynamic range and diverse mechanisms of G-protein-coupled receptor activation

(2016) Dean P. Staus et al.   NATURE

Structure-based discovery of opioid analgesics with reduced side effects

(2016) Aashish Manglik et al.   NATURE

Diverse activation pathways in class A GPCRs converge near the G-protein-coupling region

(2016) A. J. Venkatakrishnan et al.   NATURE

Twenty years on: the impact of fragments on drug discovery

(2016) Daniel A. Erlanson et al.   NATURE REVIEWS DRUG DISCOVERY

Structure and ligand-binding mechanism of the human OX1 and OX2 orexin receptors

(2016) Jie Yin et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

GPCR-ModSim: A comprehensive web based solution for modeling G-protein coupled receptors

(2016) Mauricio Esguerra et al.   NUCLEIC ACIDS RESEARCH

Structure and ligand-binding mechanism of the human OX1 and OX2 orexin receptors

(2016) Jie Yin et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Discovery and characterization of novel small-molecule CXCR4 receptor agonists and antagonists

(2016) Rama K. Mishra et al.   Scientific Reports

Identification of Novel Smoothened Ligands Using Structure-Based Docking

(2016) Celine Lacroix et al.   PLoS One

Function-specific virtual screening for GPCR ligands using a combined scoring method

(2016) Albert J. Kooistra et al.   Scientific Reports

Structure and dynamics of a constitutively active neurotensin receptor

(2016) Brian E. Krumm et al.   Scientific Reports

New paradigms in GPCR drug discovery

(2015) Kenneth A. Jacobson   BIOCHEMICAL PHARMACOLOGY

Cell-based and virtual fragment screening for adrenergic α2C receptor agonists

(2015) Edit Szőllősi et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Structure-Based Prediction of G-Protein-Coupled Receptor Ligand Function: A β-Adrenoceptor Case Study

(2015) Albert J. Kooistra et al.   Journal of Chemical Information and Modeling

Molecular Docking Screening Using Agonist-Bound GPCR Structures: Probing the A2A Adenosine Receptor

(2015) David Rodríguez et al.   Journal of Chemical Information and Modeling

ZINC 15 – Ligand Discovery for Everyone

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

Fragment-Based Discovery of Subtype-Selective Adenosine Receptor Ligands from Homology Models

(2015) Anirudh Ranganathan et al.   JOURNAL OF MEDICINAL CHEMISTRY

An Aggregation Advisor for Ligand Discovery

(2015) John J. Irwin et al.   JOURNAL OF MEDICINAL CHEMISTRY

Two disparate ligand-binding sites in the human P2Y1 receptor

(2015) Dandan Zhang et al.   NATURE

Allosteric ligands for the pharmacologically dark receptors GPR68 and GPR65

(2015) Xi-Ping Huang et al.   NATURE

Dark chemical matter as a promising starting point for drug lead discovery

(2015) Anne Mai Wassermann et al.   Nature Chemical Biology

GPCR-I-TASSER: A Hybrid Approach to G Protein-Coupled Receptor Structure Modeling and the Application to the Human Genome

(2015) Jian Zhang et al.   STRUCTURE

Discovery of trace amine-associated receptor 1 ligands by molecular docking screening against a homology model

(2015) V. M. Lam et al.   MedChemComm

Structure-based virtual screening for fragment-like ligands of the G protein-coupled histamine H4 receptor

(2015) Enade P. Istyastono et al.   MedChemComm

Structural prerequisites for G-protein activation by the neurotensin receptor

(2015) Brian E. Krumm et al.   Nature Communications

AutoDockFR: Advances in Protein-Ligand Docking with Explicitly Specified Binding Site Flexibility

(2015) Pradeep Anand Ravindranath et al.   PLoS Computational Biology

Identifying Modulators of CXC Receptors 3 and 4 with Tailored Selectivity Using Multi-Target Docking

(2014) Denis Schmidt et al.   ACS Chemical Biology

β-Adrenoceptors as Molecular Targets in the Treatment of Hypertension

(2014) Stephen S.G. Ferguson et al.   CANADIAN JOURNAL OF CARDIOLOGY

Virtual fragment screening on GPCRs: A case study on dopamine D3 and histamine H4 receptors

(2014) Márton Vass et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

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

Perturbation of Fluid Dynamics Properties of Water Molecules during G Protein-Coupled Receptor–Ligand Recognition: The Human A2A Adenosine Receptor as a Key Study

(2014) Davide Sabbadin et al.   Journal of Chemical Information and Modeling

Polypharmacology: Challenges and Opportunities in Drug Discovery

(2014) Andrew Anighoro et al.   JOURNAL OF MEDICINAL CHEMISTRY

Identification of Novel Histamine H4 Ligands by Virtual Screening on Molecular Dynamics Ensembles

(2014) Róbert Kiss et al.   Molecular Informatics

High-resolution structure of the human GPR40 receptor bound to allosteric agonist TAK-875

(2014) Ankita Srivastava et al.   NATURE

Crystal structure of the human OX2 orexin receptor bound to the insomnia drug suvorexant

(2014) Jie Yin et al.   NATURE

Muscarinic acetylcholine receptors: novel opportunities for drug development

(2014) Andrew C. Kruse et al.   NATURE REVIEWS DRUG DISCOVERY

Structure of signaling-competent neurotensin receptor 1 obtained by directed evolution inEscherichia coli

(2014) Pascal Egloff et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Fragment screening by SPR and advanced application to GPCRs

(2014) Claire A. Shepherd et al.   PROGRESS IN BIOPHYSICS & MOLECULAR BIOLOGY

Structure-Based Discovery of Selective Serotonin 5-HT 1B Receptor Ligands

(2014) David Rodríguez et al.   STRUCTURE

Advances in GPCR Modeling Evaluated by the GPCR Dock 2013 Assessment: Meeting New Challenges

(2014) Irina Kufareva et al.   STRUCTURE

Multiple Fragment Docking and Linking in Primary and Secondary Pockets of Dopamine Receptors

(2014) Márton Vass et al.   ACS Medicinal Chemistry Letters

Structural basis for Smoothened receptor modulation and chemoresistance to anticancer drugs

(2014) Chong Wang et al.   Nature Communications

Lipidic cubic phase injector facilitates membrane protein serial femtosecond crystallography

(2014) Uwe Weierstall et al.   Nature Communications

Conformation Guides Molecular Efficacy in Docking Screens of Activated β-2 Adrenergic G Protein Coupled Receptor

(2013) Dahlia R. Weiss et al.   ACS Chemical Biology

Discovery and development of orexin receptor antagonists as therapeutics for insomnia

(2013) C J Winrow et al.   BRITISH JOURNAL OF PHARMACOLOGY

Complementarity between in Silico and Biophysical Screening Approaches in Fragment-Based Lead Discovery against the A2A Adenosine Receptor

(2013) Dan Chen et al.   Journal of Chemical Information and Modeling

Discovery of a Novel Selective Kappa-Opioid Receptor Agonist Using Crystal Structure-Based Virtual Screening

(2013) Ana Negri et al.   Journal of Chemical Information and Modeling

Biophysical Fragment Screening of the β1-Adrenergic Receptor: Identification of High Affinity Arylpiperazine Leads Using Structure-Based Drug Design

(2013) John A. Christopher et al.   JOURNAL OF MEDICINAL CHEMISTRY

QSAR Modeling: Where Have You Been? Where Are You Going To?

(2013) Artem Cherkasov et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure of the human smoothened receptor bound to an antitumour agent

(2013) Chong Wang et al.   NATURE

Adenosine receptors as drug targets — what are the challenges?

(2013) Jiang-Fan Chen et al.   NATURE REVIEWS DRUG DISCOVERY

ModBase, a database of annotated comparative protein structure models and associated resources

(2013) Ursula Pieper et al.   NUCLEIC ACIDS RESEARCH

GOMoDo: A GPCRs Online Modeling and Docking Webserver

(2013) Massimo Sandal et al.   PLoS One

Ligand Pose and Orientational Sampling in Molecular Docking

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

Structural Features for Functional Selectivity at Serotonin Receptors

(2013) D. Wacker et al.   SCIENCE

Serial Femtosecond Crystallography of G Protein-Coupled Receptors

(2013) W. Liu et al.   SCIENCE

Discovery of β2 Adrenergic Receptor Ligands Using Biosensor Fragment Screening of Tagged Wild-Type Receptor

(2013) Tonia Aristotelous et al.   ACS Medicinal Chemistry Letters

Fragment Screening of GPCRs Using Biophysical Methods: Identification of Ligands of the Adenosine A2A Receptor with Novel Biological Activity

(2012) Dan Chen et al.   ACS Chemical Biology

Tools for GPCR drug discovery

(2012) Ru Zhang et al.   ACTA PHARMACOLOGICA SINICA

Optimization of Adenosine 5′-Carboxamide Derivatives as Adenosine Receptor Agonists Using Structure-Based Ligand Design and Fragment Screening

(2012) Dilip K. Tosh et al.   JOURNAL OF MEDICINAL CHEMISTRY

Identification of Novel Adenosine A2A Receptor Antagonists by Virtual Screening

(2012) Christopher J. Langmead et al.   JOURNAL OF MEDICINAL CHEMISTRY

Life Beyond Kinases: Structure-Based Discovery of Sorafenib as Nanomolar Antagonist of 5-HT Receptors

(2012) Xingyu Lin et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of 1,2,4-Triazine Derivatives as Adenosine A2A Antagonists using Structure Based Drug Design

(2012) Miles Congreve et al.   JOURNAL OF 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

Structure of the δ-opioid receptor bound to naltrindole

(2012) Sébastien Granier et al.   NATURE

Structure of the human κ-opioid receptor in complex with JDTic

(2012) Huixian Wu et al.   NATURE

Structure of the nociceptin/orphanin FQ receptor in complex with a peptide mimetic

(2012) Aaron A. Thompson et al.   NATURE

Structure of the agonist-bound neurotensin receptor

(2012) Jim F. White et al.   NATURE

Crystal structure of the µ-opioid receptor bound to a morphinan antagonist

(2012) Aashish Manglik et al.   NATURE

Limits of Ligand Selectivity from Docking to Models: In Silico Screening for A1 Adenosine Receptor Antagonists

(2012) Peter Kolb et al.   PLoS One

Structure-based ligand discovery for the protein-protein interface of chemokine receptor CXCR4

(2012) M. M. Mysinger et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Crystal Structures of a Stabilized β1-Adrenoceptor Bound to the Biased Agonists Bucindolol and Carvedilol

(2012) Tony Warne et al.   STRUCTURE

The Design and Application of Target-Focused Compound Libraries

(2011) C. John Harris et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

FRED Pose Prediction and Virtual Screening Accuracy

(2011) Mark McGann   Journal of Chemical Information and Modeling

Biophysical Mapping of the Adenosine A2AReceptor

(2011) Andrei Zhukov et al.   JOURNAL OF MEDICINAL CHEMISTRY

Crystal Structure-Based Virtual Screening for Fragment-like Ligands of the Human Histamine H1Receptor

(2011) Chris de Graaf et al.   JOURNAL OF MEDICINAL CHEMISTRY

Agonist-bound adenosine A2A receptor structures reveal common features of GPCR activation

(2011) Guillaume Lebon et al.   NATURE

Structure of the human histamine H1 receptor complex with doxepin

(2011) Tatsuro Shimamura et al.   NATURE

Structure of a nanobody-stabilized active state of the β2 adrenoceptor

(2011) Søren G. F. Rasmussen et al.   NATURE

Ligand discovery from a dopamine D3 receptor homology model and crystal structure

(2011) Jens Carlsson et al.   Nature Chemical Biology

Priorities in Parkinson's disease research

(2011) Wassilios G. Meissner et al.   NATURE REVIEWS DRUG DISCOVERY

PubChem's BioAssay Database

(2011) Y. Wang et al.   NUCLEIC ACIDS RESEARCH

International Union of Basic and Clinical Pharmacology. LXXXIV: Leukotriene Receptor Nomenclature, Distribution, and Pathophysiological Functions

(2011) M. Back et al.   PHARMACOLOGICAL REVIEWS

Status of GPCR Modeling and Docking as Reflected by Community-wide GPCR Dock 2010 Assessment

(2011) Irina Kufareva et al.   STRUCTURE

Principles of early drug discovery

(2010) JP Hughes et al.   BRITISH JOURNAL OF PHARMACOLOGY

Structure-Based Discovery of Novel Chemotypes for Adenosine A2AReceptor Antagonists

(2010) Vsevolod Katritch et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure-Based Discovery of A2AAdenosine Receptor Ligands

(2010) Jens Carlsson et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

Conserved Binding Mode of Human β2Adrenergic Receptor Inverse Agonists and Antagonist Revealed by X-ray Crystallography

(2010) Daniel Wacker et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure based prediction of subtype-selectivity for adenosine receptor antagonists

(2010) Vsevolod Katritch et al.   NEUROPHARMACOLOGY

Structures of the CXCR4 Chemokine GPCR with Small-Molecule and Cyclic Peptide Antagonists

(2010) B. Wu et al.   SCIENCE

Hydration Site Thermodynamics Explain SARs for Triazolylpurines Analogues Binding to the A2A Receptor

(2010) Christopher Higgs et al.   ACS Medicinal Chemistry Letters

Empirical Scoring Functions for Advanced Protein−Ligand Docking with PLANTS

(2009) Oliver Korb et al.   Journal of Chemical Information and Modeling

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

(2009) Oleg Trott et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Community-wide assessment of GPCR structure modelling and ligand docking: GPCR Dock 2008

(2009) Mayako Michino et al.   NATURE REVIEWS DRUG DISCOVERY

Structure-based discovery of  2-adrenergic receptor ligands

(2009) P. Kolb et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Use of the X-ray structure of the β2-adrenergic receptor for drug discovery. Part 2: Identification of active compounds

(2008) Michael Sabio et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Flexible ligand docking to multiple receptor conformations: a practical alternative

(2008) Maxim Totrov et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Exploiting Ordered Waters in Molecular Docking

(2008) Niu Huang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Role of the Active-Site Solvent in the Thermodynamics of Factor Xa Ligand Binding

(2008) Robert Abel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure of a β1-adrenergic G-protein-coupled receptor

(2008) Tony Warne et al.   NATURE

Structural diversity of G protein-coupled receptors and significance for drug discovery

(2008) Malin C. Lagerström et al.   NATURE REVIEWS DRUG DISCOVERY

Allosteric modulators of GPCRs: a novel approach for the treatment of CNS disorders

(2008) P. Jeffrey Conn et al.   NATURE REVIEWS DRUG DISCOVERY

International Union of Pharmacology. LXXI. Free Fatty Acid Receptors FFA1, -2, and -3: Pharmacology and Pathophysiological Functions

(2008) L. A. Stoddart et al.   PHARMACOLOGICAL REVIEWS

Very fast prediction and rationalization of pKa values for protein-ligand complexes

(2008) Delphine C. Bas et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

The 2.6 Angstrom Crystal Structure of a Human A2A Adenosine Receptor Bound to an Antagonist

(2008) V.-P. Jaakola et al.   SCIENCE