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Top Articles

#TitleJournalYearCitations
1Structure of CC chemokine receptor 2 with orthosteric and allosteric antagonistsNature2016220
2Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark setJournal of Cheminformatics2017219
3Importance of the extracellular loops in G protein-coupled receptors for ligand recognition and receptor activationTrends in Pharmacological Sciences2011189
4Kinetics for Drug Discovery: an industry-driven effort to target drug residence timeDrug Discovery Today2017165
5Functional efficacy of adenosine A2A receptor agonists is positively correlated to their receptor residence timeBritish Journal of Pharmacology2012153
6Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge StrengthJournal of Medicinal Chemistry2016151
7Drug‐Target Residence Time—A Case for G Protein‐Coupled ReceptorsMedicinal Research Reviews2014145
8Predicting Binding Affinities for GPCR Ligands Using Free-Energy PerturbationACS Omega2016108
9Allosteric modulation of A2A adenosine receptors by amiloride analogues and sodium ionsBiochemical Pharmacology2000102
10Prospective Validation of a Comprehensive In silico hERG Model and its Applications to Commercial Compound and Drug DatabasesChemMedChem201087
11The Molecule Evoluator. An Interactive Evolutionary Algorithm for the Design of Drug-Like MoleculesJournal of Chemical Information and Modeling200685
12Hybrid Ortho/Allosteric Ligands for the Adenosine A1 ReceptorJournal of Medicinal Chemistry201084
13How to Catch a Membrane Protein in Action: A Review of Functional Membrane Protein Immobilization Strategies and Their ApplicationsChemical Reviews201182
14Donated chemical probes for open scienceELife201880
15Synthesis and Biological Evaluation of 2,3,5-Substituted [1,2,4]Thiadiazoles as Allosteric Modulators of Adenosine ReceptorsJournal of Medicinal Chemistry200479
16Substructure Mining Using Elaborate Chemical RepresentationJournal of Chemical Information and Modeling200676
17Bias in chemokine receptor signallingTrends in Immunology201475
18Site-directed mutagenesis studies of human A2A adenosine receptorsBiochemical Pharmacology200071
19How Diverse Are Diversity Assessment Methods? A Comparative Analysis and Benchmarking of Molecular Descriptor SpaceJournal of Chemical Information and Modeling201462
20Functionally biased modulation of A3 adenosine receptor agonist efficacy and potency by imidazoquinolinamine allosteric enhancersBiochemical Pharmacology201161
21The adhesion G protein-coupled receptor G2 (ADGRG2/GPR64) constitutively activates SRE and NFκB and is involved in cell adhesion and migrationCellular Signalling201561
22Structure–Kinetic Relationships—An Overlooked Parameter in Hit-to-Lead Optimization: A Case of Cyclopentylamines as Chemokine Receptor 2 AntagonistsJournal of Medicinal Chemistry201360
23Relative Binding Free Energy Calculations Applied to Protein Homology ModelsJournal of Chemical Information and Modeling201660
24Biased and Constitutive Signaling in the CC-chemokine Receptor CCR5 by Manipulating the Interface between Transmembrane Helices 6 and 7Journal of Biological Chemistry201359
25False Positives in a Reporter Gene Assay: Identification and Synthesis of Substituted N-Pyridin-2-ylbenzamides as Competitive Inhibitors of Firefly LuciferaseJournal of Medicinal Chemistry200858
26A Series of 2,4-Disubstituted Quinolines as a New Class of Allosteric Enhancers of the Adenosine A3 ReceptorJournal of Medicinal Chemistry200958
27The role of the second and third extracellular loops of the adenosine A1 receptor in activation and allosteric modulationBiochemical Pharmacology201257
28Receptors coupling to G proteins: Is there a signal behind the sequence?Proteins: Structure, Function and Bioinformatics200056
29Biological and Pharmacological Roles of HCA ReceptorsAdvances in Pharmacology201155
30Differential allosteric modulation by amiloride analogues of agonist and antagonist binding at A1 and A3 adenosine receptorsBiochemical Pharmacology200354
31Differential 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; theophyllineBiochemical Pharmacology200153
32Synthesis and evaluation of homo-bivalent GnRHR ligandsBioorganic and Medicinal Chemistry200753
33Structure−Activity Relationships of New 1H-Imidazo[4,5-c]quinolin-4-amine Derivatives as Allosteric Enhancers of the A3Adenosine ReceptorJournal of Medicinal Chemistry200651
34Kinetic Aspects of the Interaction between Ligand and G Protein-Coupled Receptor: The Case of the Adenosine ReceptorsChemical Reviews201751
35A novel CCR2 antagonist inhibits atherogenesis in apoE deficient mice by achieving high receptor occupancyScientific Reports201750
36Mining a Chemical Database for Fragment Co-occurrence:  Discovery of “Chemical Clichés”Journal of Chemical Information and Modeling200649
37Selecting an Optimal Number of Binding Site Waters To Improve Virtual Screening Enrichments Against the Adenosine A2A ReceptorJournal of Chemical Information and Modeling201449
38A Functional Screening of Adenosine Analogues at the Adenosine A2BReceptor: A Search for Potent AgonistsNucleosides & Nucleotides199848
39G protein‐coupled receptors of the hypothalamic–pituitary–gonadal axis: A case for gnrh, LH, FSH, and GPR54 receptor ligandsMedicinal Research Reviews200848
40A novel chemogenomics analysis of G protein-coupled receptors (GPCRs) and their ligands: a potential strategy for receptor de-orphanizationBMC Bioinformatics201047
41Agonists for the Adenosine A1 Receptor with Tunable Residence Time. A Case for Nonribose 4-Amino-6-aryl-5-cyano-2-thiopyrimidinesJournal of Medicinal Chemistry201447
42[3H]Org 43553, the First Low-Molecular-Weight Agonistic and Allosteric Radioligand for the Human Luteinizing Hormone ReceptorMolecular Pharmacology200845
43Accurate Prediction of GPCR Ligand Binding Affinity with Free Energy PerturbationJournal of Chemical Information and Modeling202045
44GPCR NaVa database: natural variants in human G protein-coupled receptorsHuman Mutation200844
45Substituted Terphenyl Compounds as the First Class of Low Molecular Weight Allosteric Inhibitors of the Luteinizing Hormone ReceptorJournal of Medicinal Chemistry200944
46The endocannabinoid 2-arachidonylglycerol is a negative allosteric modulator of the human A3 adenosine receptorBiochemical Pharmacology201044
47GPCR structure and activation: an essential role for the first extracellular loop in activating the adenosine A2BreceptorFASEB Journal201144
48Analysis of Iterative Screening with Stepwise Compound Selection Based on Novartis In-house HTS DataACS Chemical Biology201642
49Lys 199 mutation of the human angiotensin type 1 receptor differentially affects the binding of surmountable and insurmountable non-peptide antagonistsJRAAS - Journal of the Renin-Angiotensin-Aldosterone System200041
50N6-Cyclopentyl-2-(3-phenylaminocarbonyltriazene-1-yl)adenosine (TCPA), a Very Selective Agonist with High Affinity for the Human Adenosine A1 ReceptorJournal of Medicinal Chemistry200341