New insights from structural biology into the druggability of G protein-coupled receptors.

[1]  T. Shimamura.  [Structure of histamine H1 receptor]. , 2012, Seikagaku. The Journal of Japanese Biochemical Society.

[2]  B. Yan,et al.  Novel platelet ADP P2Y12 inhibitors in the treatment of acute coronary syndrome. , 2012, Cardiovascular therapeutics.

[3]  Hugh Rosen,et al.  Crystal Structure of a Lipid G Protein–Coupled Receptor , 2012, Science.

[4]  Jonathan S. Mason,et al.  Discovery of 1,2,4-Triazine Derivatives as Adenosine A2A Antagonists using Structure Based Drug Design , 2012, Journal of medicinal chemistry.

[5]  A. Kruse,et al.  Structure of the human M2 muscarinic acetylcholine receptor bound to an antagonist , 2011, Nature.

[6]  W. Sherman,et al.  Thermodynamic analysis of water molecules at the surface of proteins and applications to binding site prediction and characterization , 2011, Proteins.

[7]  Vadim Cherezov,et al.  Diversity and modularity of G protein-coupled receptor structures. , 2012, Trends in pharmacological sciences.

[8]  Mindy I. Davis,et al.  Comprehensive analysis of kinase inhibitor selectivity , 2011, Nature Biotechnology.

[9]  Ruben Abagyan,et al.  GPCR agonist binding revealed by modeling and crystallography. , 2011, TIPS - Trends in Pharmacological Sciences.

[10]  George M. Whitesides,et al.  Mechanism of the hydrophobic effect in the biomolecular recognition of arylsulfonamides by carbonic anhydrase , 2011, Proceedings of the National Academy of Sciences.

[11]  M. Congreve,et al.  Structure of the adenosine A(2A) receptor in complex with ZM241385 and the xanthines XAC and caffeine. , 2011, Structure.

[12]  Ruben Abagyan,et al.  Status of GPCR modeling and docking as reflected by community-wide GPCR Dock 2010 assessment. , 2011, Structure.

[13]  Yuan Cheng,et al.  From fragment screening to in vivo efficacy: optimization of a series of 2-aminoquinolines as potent inhibitors of beta-site amyloid precursor protein cleaving enzyme 1 (BACE1). , 2011, Journal of medicinal chemistry.

[14]  R. Vallejo,et al.  Pharmacology of opioids in the treatment of chronic pain syndromes. , 2011, Pain physician.

[15]  Nathan Robertson,et al.  Biophysical Mapping of the Adenosine A2A Receptor , 2011, Journal of medicinal chemistry.

[16]  Woody Sherman,et al.  Contribution of Explicit Solvent Effects to the Binding Affinity of Small‐Molecule Inhibitors in Blood Coagulation Factor Serine Proteases , 2011, ChemMedChem.

[17]  Jonathan S. Mason,et al.  Progress in Structure Based Drug Design for G Protein-Coupled Receptors , 2011, Journal of medicinal chemistry.

[18]  A. Leslie,et al.  Agonist-bound adenosine A2A receptor structures reveal common features of GPCR activation , 2011, Nature.

[19]  B. Kobilka.  Structural insights into adrenergic receptor function and pharmacology. , 2011, Trends in pharmacological sciences.

[20]  K. Palczewski,et al.  Role of Bulk Water in Hydrolysis of the Rhodopsin Chromophore* , 2011, The Journal of Biological Chemistry.

[21]  Nathan Robertson,et al.  The properties of thermostabilised G protein-coupled receptors (StaRs) and their use in drug discovery , 2011, Neuropharmacology.

[22]  Christopher G. Tate,et al.  The structural basis for agonist and partial agonist action on a β1-adrenergic receptor , 2010, Nature.

[23]  S. Rasmussen,et al.  Structure of a nanobody-stabilized active state of the β2 adrenoceptor , 2010, Nature.

[24]  Gregg Siegal,et al.  Fragment screening of stabilized G-protein-coupled receptors using biophysical methods. , 2011, Methods in enzymology.

[25]  A. Parrill,et al.  GPCR Conformations: Implications for Rational Drug Design , 2010, Pharmaceuticals.

[26]  Paul D Leeson,et al.  Lessons learned from candidate drug attrition. , 2010, IDrugs : the investigational drugs journal.

[27]  R. Abagyan,et al.  Structures of the CXCR4 Chemokine GPCR with Small-Molecule and Cyclic Peptide Antagonists , 2010, Science.

[28]  Jonathan A. Javitch,et al.  Structure of the Human Dopamine D3 Receptor in Complex with a D2/D3 Selective Antagonist , 2010, Science.

[29]  Gerhard Hummer,et al.  Molecular binding: Under water's influence. , 2010, Nature chemistry.

[30]  C. Higgs,et al.  Hydration Site Thermodynamics Explain SARs for Triazolylpurines Analogues Binding to the A2A Receptor. , 2010, ACS medicinal chemistry letters.

[31]  James E. J. Mills,et al.  High-Throughput Virtual Screening of Proteins Using GRID Molecular Interaction Fields , 2010, J. Chem. Inf. Model..

[32]  W. L. Jorgensen,et al.  Energetics of displacing water molecules from protein binding sites: consequences for ligand optimization. , 2009, Journal of the American Chemical Society.

[33]  Mark R. Chance,et al.  Structural waters define a functional channel mediating activation of the GPCR, rhodopsin , 2009, Proceedings of the National Academy of Sciences.

[34]  Raymond C Stevens,et al.  Discovery of new GPCR biology: one receptor structure at a time. , 2009, Structure.

[35]  N. Gray,et al.  Targeting cancer with small molecule kinase inhibitors , 2009, Nature Reviews Cancer.

[36]  R. Stevens,et al.  The 2.6 Angstrom Crystal Structure of a Human A2A Adenosine Receptor Bound to an Antagonist , 2008, Science.

[37]  J. Hughes,et al.  Physiochemical drug properties associated with in vivo toxicological outcomes. , 2008, Bioorganic & medicinal chemistry letters.

[38]  J. Reagan,et al.  High throughput screening for orphan and liganded GPCRs. , 2008, Combinatorial chemistry & high throughput screening.

[39]  Yoko Shibata,et al.  Conformational thermostabilization of the β1-adrenergic receptor in a detergent-resistant form , 2008, Proceedings of the National Academy of Sciences.

[40]  R. Stevens,et al.  High-Resolution Crystal Structure of an Engineered Human β2-Adrenergic G Protein–Coupled Receptor , 2007, Science.

[41]  P. Leeson,et al.  The influence of drug-like concepts on decision-making in medicinal chemistry , 2007, Nature Reviews Drug Discovery.

[42]  Brian K. Kobilka,et al.  High resolution crystal structure of human B2-adrenergic G protein-coupled receptor. , 2007 .

[43]  L. Pardo,et al.  Charge-charge and cation-π interactions in ligand binding to G protein-coupled receptors , 2007 .

[44]  Leonardo Pardo,et al.  The Role of Internal Water Molecules in the Structure and Function of the Rhodopsin Family of G Protein‐Coupled Receptors , 2007, Chembiochem : a European journal of chemical biology.

[45]  John P. Overington,et al.  How many drug targets are there? , 2006, Nature Reviews Drug Discovery.

[46]  G. V. Paolini,et al.  Global mapping of pharmacological space , 2006, Nature Biotechnology.

[47]  Tom L. Blundell,et al.  Keynote review: Structural biology and drug discovery , 2005 .

[48]  Richard R. Neubig,et al.  International Union of Pharmacology. XLVI. G Protein-Coupled Receptor List , 2005, Pharmacological Reviews.

[49]  T. Blundell,et al.  Structural biology and drug discovery. , 2005, Drug discovery today.

[50]  Anna Marabotti,et al.  Free energy of ligand binding to protein: evaluation of the contribution of water molecules by computational methods. , 2004, Current medicinal chemistry.

[51]  S. Apers,et al.  Proanthocyanidins in health care: current and new trends. , 2004, Current medicinal chemistry.

[52]  A. Gill,et al.  New lead generation strategies for protein kinase inhibitors - fragment based screening approaches. , 2004, Mini reviews in medicinal chemistry.

[53]  Darrell R. Abernethy,et al.  International Union of Pharmacology: Approaches to the Nomenclature of Voltage-Gated Ion Channels , 2003, Pharmacological Reviews.

[54]  E. Clercq.  The bicyclam AMD3100 story , 2003, Nature Reviews Drug Discovery.

[55]  A. Hopkins,et al.  The druggable genome , 2002, Nature Reviews Drug Discovery.

[56]  Michael D. Davis,et al.  The Immune Modulator FTY720 Targets Sphingosine 1-Phosphate Receptors* , 2002, The Journal of Biological Chemistry.

[57]  F. Lombardo,et al.  Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. , 2001, Advanced drug delivery reviews.

[58]  I. Kuntz,et al.  The maximal affinity of ligands. , 1999, Proceedings of the National Academy of Sciences of the United States of America.

[59]  J. Ladbury.  Just add water! The effect of water on the specificity of protein-ligand binding sites and its potential application to drug design. , 1996, Chemistry & biology.

[60]  P. Strange.  The energetics of ligand binding at catecholamine receptors. , 1996, Trends in pharmacological sciences.

[61]  J. Ballesteros,et al.  [19] Integrated methods for the construction of three-dimensional models and computational probing of structure-function relations in G protein-coupled receptors , 1995 .

[62]  B. Lewis,et al.  2,4-Diamino-6,7-dimethoxyquinazolines. Part 1. 2-(4-(1,4-Benzodioxan-2- ylcarbonyl)piperazin-1-yl) Derivatives as α1-Adrenoceptor Antagonists and Antihypertensive Agents. , 1987 .

[63]  B. Lewis,et al.  2,4-diamino-6,7-dimethoxyquinazolines. 1. 2-[4-(1,4-benzodioxan-2-ylcarbonyl)piperazin-1-yl] derivatives as alpha 1-adrenoceptor antagonists and antihypertensive agents. , 1987, Journal of medicinal chemistry.

[64]  P. Goodford.  A computational procedure for determining energetically favorable binding sites on biologically important macromolecules. , 1985, Journal of medicinal chemistry.

[65]  D. Middlemiss,et al.  (–)Baclofen decreases neurotransmitter release in the mammalian CNS by an action at a novel GABA receptor , 1980, Nature.