# | Title | Journal | Year | Citations |
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1 | Structure of CC chemokine receptor 2 with orthosteric and allosteric antagonists | Nature | 2016 | 220 |
2 | Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set | Journal of Cheminformatics | 2017 | 219 |
3 | Importance of the extracellular loops in G protein-coupled receptors for ligand recognition and receptor activation | Trends in Pharmacological Sciences | 2011 | 189 |
4 | Kinetics for Drug Discovery: an industry-driven effort to target drug residence time | Drug Discovery Today | 2017 | 165 |
5 | Functional efficacy of adenosine A2A receptor agonists is positively correlated to their receptor residence time | British Journal of Pharmacology | 2012 | 153 |
6 | Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength | Journal of Medicinal Chemistry | 2016 | 151 |
7 | Drug‐Target Residence Time—A Case for G Protein‐Coupled Receptors | Medicinal Research Reviews | 2014 | 145 |
8 | Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation | ACS Omega | 2016 | 108 |
9 | Allosteric modulation of A2A adenosine receptors by amiloride analogues and sodium ions | Biochemical Pharmacology | 2000 | 102 |
10 | Prospective Validation of a Comprehensive In silico hERG Model and its Applications to Commercial Compound and Drug Databases | ChemMedChem | 2010 | 87 |
11 | The Molecule Evoluator. An Interactive Evolutionary Algorithm for the Design of Drug-Like Molecules | Journal of Chemical Information and Modeling | 2006 | 85 |
12 | Hybrid Ortho/Allosteric Ligands for the Adenosine A1 Receptor | Journal of Medicinal Chemistry | 2010 | 84 |
13 | How to Catch a Membrane Protein in Action: A Review of Functional Membrane Protein Immobilization Strategies and Their Applications | Chemical Reviews | 2011 | 82 |
14 | Donated chemical probes for open science | ELife | 2018 | 80 |
15 | Synthesis and Biological Evaluation of 2,3,5-Substituted [1,2,4]Thiadiazoles as Allosteric Modulators of Adenosine Receptors | Journal of Medicinal Chemistry | 2004 | 79 |
16 | Substructure Mining Using Elaborate Chemical Representation | Journal of Chemical Information and Modeling | 2006 | 76 |
17 | Bias in chemokine receptor signalling | Trends in Immunology | 2014 | 75 |
18 | Site-directed mutagenesis studies of human A2A adenosine receptors | Biochemical Pharmacology | 2000 | 71 |
19 | How Diverse Are Diversity Assessment Methods? A Comparative Analysis and Benchmarking of Molecular Descriptor Space | Journal of Chemical Information and Modeling | 2014 | 62 |
20 | Functionally biased modulation of A3 adenosine receptor agonist efficacy and potency by imidazoquinolinamine allosteric enhancers | Biochemical Pharmacology | 2011 | 61 |
21 | The adhesion G protein-coupled receptor G2 (ADGRG2/GPR64) constitutively activates SRE and NFκB and is involved in cell adhesion and migration | Cellular Signalling | 2015 | 61 |
22 | Structure–Kinetic Relationships—An Overlooked Parameter in Hit-to-Lead Optimization: A Case of Cyclopentylamines as Chemokine Receptor 2 Antagonists | Journal of Medicinal Chemistry | 2013 | 60 |
23 | Relative Binding Free Energy Calculations Applied to Protein Homology Models | Journal of Chemical Information and Modeling | 2016 | 60 |
24 | Biased and Constitutive Signaling in the CC-chemokine Receptor CCR5 by Manipulating the Interface between Transmembrane Helices 6 and 7 | Journal of Biological Chemistry | 2013 | 59 |
25 | False Positives in a Reporter Gene Assay: Identification and Synthesis of Substituted N-Pyridin-2-ylbenzamides as Competitive Inhibitors of Firefly Luciferase | Journal of Medicinal Chemistry | 2008 | 58 |
26 | A Series of 2,4-Disubstituted Quinolines as a New Class of Allosteric Enhancers of the Adenosine A3 Receptor | Journal of Medicinal Chemistry | 2009 | 58 |
27 | The role of the second and third extracellular loops of the adenosine A1 receptor in activation and allosteric modulation | Biochemical Pharmacology | 2012 | 57 |
28 | Receptors coupling to G proteins: Is there a signal behind the sequence? | Proteins: Structure, Function and Bioinformatics | 2000 | 56 |
29 | Biological and Pharmacological Roles of HCA Receptors | Advances in Pharmacology | 2011 | 55 |
30 | Differential allosteric modulation by amiloride analogues of agonist and antagonist binding at A1 and A3 adenosine receptors | Biochemical Pharmacology | 2003 | 54 |
31 | Differential effects of the allosteric enhancer (2-amino-4,5-dimethyl-trienyl)[3-(trifluoromethyl) phenyl]methanone (PD81,723) on agonist and antagonist binding and function at the human wild-type and a mutant (T277A) adenosine A1 receptor11Abbreviations: CCPA, 2-chloro-N6-cyclopentyladenosine; DPCPX, 1,3-dipropyl-8-cyclopentylxanthine; CPA, N6-cyclopentyladenosine, R-PIA, N6-[-(R)-1-methyl-2-phenylethyl]adenosine; NECA, 5′-(N-ethyl)-carboxamidoadenosine; N-0840, N6-cyclopentyl-9-methyladenine; theophylline | Biochemical Pharmacology | 2001 | 53 |
32 | Synthesis and evaluation of homo-bivalent GnRHR ligands | Bioorganic and Medicinal Chemistry | 2007 | 53 |
33 | Structure−Activity Relationships of New 1H-Imidazo[4,5-c]quinolin-4-amine Derivatives as Allosteric Enhancers of the A3Adenosine Receptor | Journal of Medicinal Chemistry | 2006 | 51 |
34 | Kinetic Aspects of the Interaction between Ligand and G Protein-Coupled Receptor: The Case of the Adenosine Receptors | Chemical Reviews | 2017 | 51 |
35 | A novel CCR2 antagonist inhibits atherogenesis in apoE deficient mice by achieving high receptor occupancy | Scientific Reports | 2017 | 50 |
36 | Mining a Chemical Database for Fragment Co-occurrence: Discovery of “Chemical Clichés” | Journal of Chemical Information and Modeling | 2006 | 49 |
37 | Selecting an Optimal Number of Binding Site Waters To Improve Virtual Screening Enrichments Against the Adenosine A2A Receptor | Journal of Chemical Information and Modeling | 2014 | 49 |
38 | A Functional Screening of Adenosine Analogues at the Adenosine A2BReceptor: A Search for Potent Agonists | Nucleosides & Nucleotides | 1998 | 48 |
39 | G protein‐coupled receptors of the hypothalamic–pituitary–gonadal axis: A case for gnrh, LH, FSH, and GPR54 receptor ligands | Medicinal Research Reviews | 2008 | 48 |
40 | A novel chemogenomics analysis of G protein-coupled receptors (GPCRs) and their ligands: a potential strategy for receptor de-orphanization | BMC Bioinformatics | 2010 | 47 |
41 | Agonists for the Adenosine A1 Receptor with Tunable Residence Time. A Case for Nonribose 4-Amino-6-aryl-5-cyano-2-thiopyrimidines | Journal of Medicinal Chemistry | 2014 | 47 |
42 | [3H]Org 43553, the First Low-Molecular-Weight Agonistic and Allosteric Radioligand for the Human Luteinizing Hormone Receptor | Molecular Pharmacology | 2008 | 45 |
43 | Accurate Prediction of GPCR Ligand Binding Affinity with Free Energy Perturbation | Journal of Chemical Information and Modeling | 2020 | 45 |
44 | GPCR NaVa database: natural variants in human G protein-coupled receptors | Human Mutation | 2008 | 44 |
45 | Substituted Terphenyl Compounds as the First Class of Low Molecular Weight Allosteric Inhibitors of the Luteinizing Hormone Receptor | Journal of Medicinal Chemistry | 2009 | 44 |
46 | The endocannabinoid 2-arachidonylglycerol is a negative allosteric modulator of the human A3 adenosine receptor | Biochemical Pharmacology | 2010 | 44 |
47 | GPCR structure and activation: an essential role for the first extracellular loop in activating the adenosine A2Breceptor | FASEB Journal | 2011 | 44 |
48 | Analysis of Iterative Screening with Stepwise Compound Selection Based on Novartis In-house HTS Data | ACS Chemical Biology | 2016 | 42 |
49 | Lys 199 mutation of the human angiotensin type 1 receptor differentially affects the binding of surmountable and insurmountable non-peptide antagonists | JRAAS - Journal of the Renin-Angiotensin-Aldosterone System | 2000 | 41 |
50 | N6-Cyclopentyl-2-(3-phenylaminocarbonyltriazene-1-yl)adenosine (TCPA), a Very Selective Agonist with High Affinity for the Human Adenosine A1 Receptor | Journal of Medicinal Chemistry | 2003 | 41 |