Controlling the selectivity of aminergic GPCR ligands from the extracellular vestibule

Haloperidol bound D2 dopamine receptor structure inspired the discovery of subtype selective ligands

(2020) Luyu Fan et al.   Nature Communications

Structure of a D2 dopamine receptor–G-protein complex in a lipid membrane

(2020) Jie Yin et al.   NATURE

Structure of the dopamine D2 receptor in complex with the antipsychotic drug spiperone

(2020) Dohyun Im et al.   Nature Communications

Second M 3 muscarinic receptor binding site contributes to bronchoprotection by tiotropium

(2019) Loes E.M. Kistemaker et al.   BRITISH JOURNAL OF PHARMACOLOGY

Understanding ligand binding selectivity in a prototypical GPCR family

(2019) Giulio Mattedi et al.   Journal of Chemical Information and Modeling

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

(2018) Yao Peng et al.   CELL

Polypharmacology by Design: A Medicinal Chemist’s Perspective on Multitargeting Compounds

(2018) Ewgenij Proschak et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure of the D2 dopamine receptor bound to the atypical antipsychotic drug risperidone

(2018) Sheng Wang et al.   NATURE

Aminergic GPCR–Ligand Interactions: A Chemical and Structural Map of Receptor Mutation Data

(2018) Márton Vass et al.   JOURNAL OF MEDICINAL CHEMISTRY

Computational polypharmacology: a new paradigm for drug discovery

(2017) Rajan Chaudhari et al.   Expert Opinion on Drug Discovery

Structural Isosteres of Phosphate Groups in the Protein Data Bank

(2017) Yuezhou Zhang et al.   Journal of Chemical Information and Modeling

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

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

Crystal structures of the M1 and M4 muscarinic acetylcholine receptors

(2016) David M. Thal et al.   NATURE

A comprehensive map of molecular drug targets

(2016) Rita Santos et al.   NATURE REVIEWS DRUG DISCOVERY

Isoindole-1,3-dione derivatives as RSK2 inhibitors: synthesis, molecular docking simulation and SAR analysis

(2016) Wei Zhou et al.   MedChemComm

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

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

A convenient one-pot synthesis of polysubstituted pyrroles from N-protected succinimides

(2014) Marwan Kobeissi et al.   TETRAHEDRON LETTERS

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

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

Activation and allosteric modulation of a muscarinic acetylcholine receptor

(2013) Andrew C. Kruse et al.   NATURE

The ChEMBL bioactivity database: an update

(2013) A. Patrícia Bento et al.   NUCLEIC ACIDS RESEARCH

Structural Basis for Molecular Recognition at Serotonin Receptors

(2013) C. Wang et al.   SCIENCE

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 cariprazine (RGH-188): A novel antipsychotic acting on dopamine D3/D2 receptors

(2012) Éva Ágai-Csongor et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Discovery of a selective M4 positive allosteric modulator based on the 3-amino-thieno[2,3-b]pyridine-2-carboxamide scaffold: Development of ML253, a potent and brain penetrant compound that is active in a preclinical model of schizophrenia

(2012) Uyen Le et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Multiple ligand docking by Glide: implications for virtual second-site screening

(2012) Márton Vass et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Discovery of a Series of 2-Phenyl-N-(2-(pyrrolidin-1-yl)phenyl)acetamides as Novel Molecular Switches that Modulate Modes of Kv7.2 (KCNQ2) Channel Pharmacology: Identification of (S)-2-Phenyl-N-(2-(pyrrolidin-1-yl)phenyl)butanamide (ML252) as a Potent, Brain Penetrant Kv7.2 Channel Inhibitor

(2012) Yiu-Yin Cheung et al.   JOURNAL OF MEDICINAL CHEMISTRY

Molecular Determinants of Selectivity and Efficacy at the Dopamine D3 Receptor

(2012) Amy Hauck Newman et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure and dynamics of the M3 muscarinic acetylcholine receptor

(2012) Andrew C. Kruse et al.   NATURE

Bridging the gap: bitopic ligands of G-protein-coupled receptors

(2012) J. Robert Lane et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

fconv: format conversion, manipulation and feature computation of molecular data

(2011) G. Neudert et al.   BIOINFORMATICS

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

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

Structure of the human histamine H1 receptor complex with doxepin

(2011) Tatsuro Shimamura et al.   NATURE

Pathway and mechanism of drug binding to G-protein-coupled receptors

(2011) Ron O. Dror et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Discovery of 1-(3-{2-[4-(2-Methyl-5-quinolinyl)-1-piperazinyl]ethyl}phenyl)-2-imidazolidinone (GSK163090), a Potent, Selective, and Orally Active 5-HT1A/B/DReceptor Antagonist

(2010) Colin P. Leslie et al.   JOURNAL OF MEDICINAL CHEMISTRY

Cariprazine (RGH-188), a Dopamine D3 Receptor-Preferring, D3/D2 Dopamine Receptor Antagonist-Partial Agonist Antipsychotic Candidate: In Vitro and Neurochemical Profile

(2010) B. Kiss et al.   JOURNAL OF PHARMACOLOGY AND EXPERIMENTAL THERAPEUTICS

Structure of the Human Dopamine D3 Receptor in Complex with a D2/D3 Selective Antagonist

(2010) E. Y. T. Chien et al.   SCIENCE

Empirical Scoring Functions for Advanced Protein−Ligand Docking with PLANTS

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

The Pharmacology of Lysergic Acid Diethylamide: A Review

(2008) Torsten Passie et al.   CNS Neuroscience & Therapeutics