Identifying conformational changes of the β2 adrenoceptor that enable accurate prediction of ligand/receptor interactions and screening for GPCR modulators

Crystal Structure of Rhodopsin: A G Protein-Coupled Receptor

2000 • 5,539 citations

Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94

1996 • 4,827 citations

High-Resolution Crystal Structure of an Engineered Human β ₂ -Adrenergic G Protein–Coupled Receptor

2007 • 3,186 citations

[19] Integrated methods for the construction of three-dimensional models and computational probing of structure-function relations in G protein-coupled receptors

1995 • 2,811 citations

Crystal structure of the human β2 adrenergic G-protein-coupled receptor

2007 • 1,885 citations

GPCR Engineering Yields High-Resolution Structural Insights into β ₂ -Adrenergic Receptor Function

2007 • 1,322 citations

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

2008 • 1,310 citations

Functional Selectivity and Classical Concepts of Quantitative Pharmacology

2006 • 1,076 citations

Biased Probability Monte Carlo Conformational Searches and Electrostatic Calculations for Peptides and Proteins

1994 • 954 citations

A Specific Cholesterol Binding Site Is Established by the 2.8 Å Structure of the Human β2-Adrenergic Receptor

2008 • 910 citations

Crystal structure of the ligand-free G-protein-coupled receptor opsin

2008 • 891 citations

Conformational complexity of G-protein-coupled receptors

2007 • 675 citations

Energy parameters in polypeptides. 10. Improved geometrical parameters and nonbonded interactions for use in the ECEPP/3 algorithm, with application to proline-containing peptides

1992 • 675 citations

Identification of Two Serine Residues Involved in Agonist Activation of the β-Adrenergic Receptor

1989 • 522 citations

MOLECULAR MECHANISM OF 7TM RECEPTOR ACTIVATION—A GLOBAL TOGGLE SWITCH MODEL

2006 • 397 citations

Flexible protein–ligand docking by global energy optimization in internal coordinates

1997 • 397 citations

The Blue Obelisk—Interoperability in Chemical Informatics

2006 • 388 citations

Functionally Different Agonists Induce Distinct Conformations in the G Protein Coupling Domain of the β2Adrenergic Receptor

2001 • 361 citations

Ligand-selective receptor conformations revisited: the promise and the problem

2003 • 319 citations

Protein‐based virtual screening of chemical databases. II. Are homology models of g‐protein coupled receptors suitable targets?

2002 • 295 citations

Do aligned sequences share the same fold?

1997 • 249 citations

Structure-based Drug Discovery Using GPCR Homology Modeling: Successful Virtual Screening for Antagonists of the Alpha1A Adrenergic Receptor

2005 • 232 citations

The second extracellular loop of the dopamine D₂receptor lines the binding-site crevice

2004 • 200 citations

The Forgotten Serine

2000 • 186 citations

Virtual Screening of Biogenic Amine-Binding G-Protein Coupled Receptors: Comparative Evaluation of Protein- and Ligand-Based Virtual Screening Protocols

2005 • 183 citations

Discovery of Novel Chemotypes to a G-Protein-Coupled Receptor through Ligand-Steered Homology Modeling and Structure-Based Virtual Screening

2008 • 170 citations

Critical Role for the Second Extracellular Loop in the Binding of Both Orthosteric and Allosteric G Protein-coupled Receptor Ligands

2007 • 155 citations

GLIDA: GPCR ligand database for chemical genomics drug discovery database and tools update

2007 • 134 citations

On the Applicability of GPCR Homology Models to Computer-Aided Drug Discovery: A Comparison between In Silico and Crystal Structures of the β₂-Adrenergic Receptor

2008 • 132 citations

Molecular Modeling of the Three-Dimensional Structure of Dopamine 3 (D₃) Subtype Receptor: Discovery of Novel and Potent D₃Ligands through a Hybrid Pharmacophore- and Structure-Based Database Searching Approach

2003 • 128 citations

Selective Structure-Based Virtual Screening for Full and Partial Agonists of the β2 Adrenergic Receptor

2008 • 127 citations

Atomic Property Fields: Generalized 3D Pharmacophoric Potential for Automated Ligand Superposition, Pharmacophore Elucidation and 3D QSAR

2007 • 113 citations

Ligand-Stabilized Conformational States of Human β2 Adrenergic Receptor: Insight into G-Protein-Coupled Receptor Activation

2007 • 111 citations

DRUG-RECEPTOR THERMODYNAMICS : introduction and applications

2001 • 106 citations

Molecular modeling of the second extracellular loop of G‐protein coupled receptors and its implication on structure‐based virtual screening

2007 • 101 citations

GPCR Structure-Based Virtual Screening Approach for CB2 Antagonist Search

2007 • 101 citations

Discovery of antiandrogen activity of nonsteroidal scaffolds of marketed drugs

2007 • 100 citations

A new method for ligand docking to flexible receptors by dual alanine scanning and refinement (SCARE)

2008 • 81 citations

Toward the active conformations of rhodopsin and the β₂‐adrenergic receptor

2004 • 75 citations

Use of the X-ray structure of the Beta2-adrenergic receptor for drug discovery

2008 • 54 citations

Focused library design in GPCR projects on the example of 5‐HT_2c agonists: Comparison of structure‐based virtual screening with ligand‐based search methods

2005 • 42 citations

Expanding GPCR homology model binding sites via a balloon potential: A molecular dynamics refinement approach

2008 • 40 citations

Ab initio computational modeling of loops in G‐protein‐coupled receptors: Lessons from the crystal structure of rhodopsin

2006 • 37 citations

Ligand‐supported homology modeling of the human angiotensin II type 1 (AT₁) receptor: Insights into the molecular determinants of telmisartan binding

2006 • 28 citations

Ab initio computational modeling of long loops in G-protein coupled receptors

2006 • 15 citations

Modeling and active site refinement for G protein-coupled receptors: application to the β-2 adrenergic receptor

2006 • 14 citations