GLISTEN publications

Selected publications from the GLISTEN network:

2017

[1] Vogt, D., and Stark, H. (2017) Therapeutic Strategies and Pharmacological Tools Influencing S1P Signaling and Metabolism, Medicinal Research Reviews 37, 3-51.

[2] Sahbaz, B. D., Sezerman, O. U., Torun, H., and Iyison, N. B. (2017) Ligand binding pocket of a novel Allatostatin receptor type C of stick insect, Carausius morosus, Sci Rep-Uk 7.

[3] Lally, C. C. M., Bauer, B., Selent, J., and Sommer, M. E. (2017) C-edge loops of arrestin function as a membrane anchor, Nat Commun 8.

[4] Kretschmer, S. B. M., Woltersdorf, S., Vogt, D., Lillich, F. F., Ruhl, M., Karas, M., Maucher, I. V., Roos, J., Hafner, A. K., Kaiser, A., Wurglics, M., Schubert-Zsilavecz, M., Angioni, C., Geisslinger, G., Stark, H., Steinhilber, D., and Hofmann, B. (2017) Characterization of the molecular mechanism of 5-lipoxygenase inhibition by 2-aminothiazoles, Biochem Pharmacol 123, 52-62.

[5] Koenen, A., Babendreyer, A., Schumacher, J., Pasqualon, T., Schwarz, N., Seifert, A., Deupi, X., Ludwig, A., and Dreymueller, D. (2017) The DRF motif of CXCR6 as chemokine receptor adaptation to adhesion, Plos One 12.

[6] Gutierrez-de-Teran, H., Sallander, J., and Sotelo, E. (2017) Structure-Based Rational Design of Adenosine Receptor Ligands, Curr Top Med Chem 17, 40-58.

[7] Gonzalez-Vera, J. A., Medina, R. A., Martin-Fontecha, M., Gonzalez, A., de la Fuente, T., Vazquez-Villa, H., Garcia-Carceles, J., Botta, J., McCormick, P. J., Benhamu, B., Pardo, L., and Lopez-Rodriguez, M. L. (2017) A new serotonin 5-HT6 receptor antagonist with procognitive activity – Importance of a halogen bond interaction to stabilize the binding, Sci Rep-Uk 7.

2016

[8] Zaid, H., Raiyn, J., Osman, M., Falah, M., Srouji, S., and Rayan, A. (2016) In silico modeling techniques for predicting the tertiary structure of human H-4 receptor, Frontiers in Bioscience-Landmark 21, 597-619.

[9] Yuan, S. G., Peng, Q., Palczewski, K., Vogel, H., and Filipek, S. (2016) Mechanistic Studies on the Stereoselectivity of the Serotonin 5-HT1A Receptor, Angew Chem Int Edit 55, 8661-8665.

[10] Yuan, S. G., Chan, H. C. S., Vogel, H., Filipek, S., Stevens, R. C., and Palczewski, K. (2016) The Molecular Mechanism of P2Y(1) Receptor Activation, Angew Chem Int Edit 55, 10331-10335.

[11] Yuan, S. G., Chan, H. C. S., Filipek, S., and Vogel, H. (2016) PyMOL and Inkscape Bridge the Data and the Data Visualization, Structure 24, 2041-2042.

[12] Yang, D. H., de Graaf, C., Yang, L. L., Song, G. J., Dai, A. T., Cai, X. Q., Feng, Y., Reedtz-Runge, S., Hanson, M. A., Yang, H. Y., Jiang, H. L., Stevens, R. C., and Wang, M. W. (2016) Structural Determinants of Binding the Seven-transmembrane Domain of the Glucagon-like Peptide-1 Receptor (GLP-1R), Journal of Biological Chemistry 291, 12991-+.

[13] Vucicevic, J., Srdic-Rajic, T., Pieroni, M., Laurila, J. M. M., Perovic, V., Tassini, S., Azzali, E., Costantino, G., Glisic, S., Agbaba, D., Scheinin, M., Nikolic, K., Radi, M., and Veljkovic, N. (2016) A combined ligand- and structure-based approach for the identification of rilmenidine-derived compounds which synergize the antitumor effects of doxorubicin, Bioorganic & Medicinal Chemistry 24, 3174-3183.

[14] Vincetti, P., Brianza, A., Scalacci, N., Costantino, G., Castagnolo, D., and Radi, M. (2016) A microwave-assisted multicomponent protocol for the synthesis of benzofuran-2-carboxamides, Tetrahedron Letters 57, 1464-1467.

[15] Venkatakrishnan, A. J., Deupi, X., Lebon, G., Heydenreich, F. M., Flock, T., Miljus, T., Balaji, S., Bouvier, M., Veprintsev, D. B., Tate, C. G., Schertler, G. F. X., and Babu, M. M. (2016) Diverse activation pathways in class A GPCRs converge near the G-protein-coupling region, Nature 536, 484-+.

[16] Vass, M., Kooistra, A. J., Ritschel, T., Leurs, R., de Esch, I. J. P., and de Graaf, C. (2016) Molecular interaction fingerprint approaches for GPCR drug discovery, Current Opinion in Pharmacology 30, 59-68.

[17] Shahaf, N., Pappalardo, M., Basile, L., Guccione, S., and Rayan, A. (2016) How to Choose the Suitable Template for Homology Modelling of GPCRs: 5-HT7 Receptor as a Test Case, Molecular Informatics 35, 414-423.

[18] Salmaso, V., Sturlese, M., Cuzzolin, A., and Moro, S. (2016) DockBench as docking selector tool: the lesson learned from D3R Grand Challenge 2015, J Comput Aid Mol Des 30, 773-789.

[19] Sadek, B., and Stark, H. (2016) Cherry-picked ligands at histamine receptor subtypes, Neuropharmacology 106, 56-73.

[20] Sadek, B., Saad, A., Schwed, J. S., Weizel, L., Walter, M., and Stark, H. (2016) A nticonvulsant effects of isomeric nonimidazole histamine H-3 receptor antagonists, Drug Des Dev Ther 10, 3633-3651.

[21] Sadek, B., Saad, A., Latacz, G., Kuder, K., Olejarz, A., Karcz, T., Stark, H., and Kiec-Kononowicz, K. (2016) Non-imidazole-based histamine H3 receptor antagonists with anticonvulsant activity in different seizure models in male adult rats, Drug Des Dev Ther 10, 3879-3898.

[22] Rodriguez, D., Chakraborty, S., Warnick, E., Crane, S., Gao, Z. G., O’Connor, R., Jacobson, K. A., and Carlsson, J. (2016) Structure-Based Screening of Uncharted Chemical Space for Atypical Adenosine Receptor Agonists, Acs Chem Biol 11, 2763-2772.

[23] Nijmeijer, S., Vischer, H. F., and Leurs, R. (2016) Adhesion GPCRs in immunology, Biochem Pharmacol 114, 88-102.

[24] Nevshupa, R., Conte, M., del Campo, A., and Roman, E. (2016) Analysis of tribochemical decomposition of two imidazolium ionic liquids on Ti-6Al-4V through Mechanically Stimulated Gas Emission Spectrometry, Tribology International 102, 19-27.

[25] Navarro, G., Cordomi, A., Zelman-Femiak, M., Brugarolas, M., Moreno, E., Aguinaga, D., Perez-Benito, L., Cortes, A., Casado, V., Mallol, J., Canela, E. I., Lluis, C., Pardo, L., Garcia-Saez, A. J., McCormick, P. J., and Franco, R. (2016) Quaternary structure of a G-protein-coupled receptor heterotetramer in complex with G(i) and G(s), Bmc Biology 14.

[26] Munk, C., Isberg, V., Mordalski, S., Harpsoe, K., Rataj, K., Hauser, A. S., Kolb, P., Bojarski, A. J., Vriend, G., and Gloriam, D. E. (2016) GPCRdb: the G protein-coupled receptor database – an introduction, Brit J Pharmacol 173, 2195-2207.

[27] Munk, C., Harpsoe, K., Hauser, A. S., Isberg, V., and Gloriam, D. E. (2016) Integrating structural and mutagenesis data to elucidate GPCR ligand binding, Current Opinion in Pharmacology 30, 51-58.

[28] Milanos, L., Brox, R., Frank, T., Poklukar, G., Palmisano, R., Waibel, R., Einsiedel, J., Durr, M., Ivanovic-Burmazovic, I., Larsen, O., Hjorto, G. M., Rosenkilde, M. M., and Tschammer, N. (2016) Discovery and Characterization of Biased Allosteric Agonists of the Chemokine Receptor CXCR3, Journal of Medicinal Chemistry 59, 2222-2243.

[29] Marti-Solano, M., Schmidt, D., Kolb, P., and Selent, J. (2016) Drugging specific conformational states of GPCRs: challenges and opportunities for computational chemistry, Drug Discovery Today 21, 625-631.

[30] Latacz, G., Kechagioglou, P., Papi, R., Lazewska, D., Wiecek, M., Kaminska, K., Wencel, P., Karcz, T., Schwed, J. S., Stark, H., Kyriakidis, D. A., and Kiec-Kononowicz, K. (2016) The Synthesis of 1,3,5-triazine Derivatives and JNJ7777120 Analogues with Histamine H-4 Receptor Affinity and Their Interaction with PTEN Promoter, Chemical Biology & Drug Design 88, 254-263.

[31] Kuhne, S., Nohr, A. C., Marek, A., Elbert, T., Klein, A. B., Brauner-Osborne, H., Wellendorph, P., and Pedersen, D. S. (2016) Radiosynthesis and characterisation of a potent and selective GPR139 agonist radioligand, Rsc Advances 6, 947-952.

[32] Kuhne, S., Kooistra, A. J., Bosma, R., Bortolato, A., Wijtmans, M., Vischer, H. F., Mason, J. S., de Graaf, C., de Esch, I. J. P., and Leurs, R. (2016) Identification of Ligand Binding Hot Spots of the Histamine H-1 Receptor following Structure-Based Fragment Optimization, Journal of Medicinal Chemistry 59, 9047-9061.

[33] Kuder, K., Lazewska, D., Latacz, G., Schwed, J. S., Karcz, T., Stark, H., Karolak-Wojciechowska, J., and Kiec-Kononowicz, K. (2016) Chlorophenoxy aminoalkyl derivatives as histamine H3R ligands and antiseizure agents, Bioorganic & Medicinal Chemistry 24, 53-72.

[34] Kucwaj-Brysz, K., Warszycki, D., Podlewska, S., Witek, J., Witek, K., Izquierdo, A. G., Satala, G., Loza, M. I., Lubelska, A., Latacz, G., Bojarski, A. J., Castro, M., Kiec-Kononowicz, K., and Handzlik, J. (2016) Rational design in search for 5-phenylhydantoin selective 5-HT7R antagonists. Molecular modeling, synthesis and biological evaluation, European Journal of Medicinal Chemistry 112, 258-269.

[35] Kubale, V., Blagotinsek, K., Nohr, J., Eidne, K. A., and Vrecl, M. (2016) The Conserved Arginine Cluster in the Insert of the Third Cytoplasmic Loop of the Long Form of the D-2 Dopamine Receptor (D-2L-R) Acts as an Intracellular Retention Signal, International Journal of Molecular Sciences 17.

[36] Kretschmer, S. B. M., Woltersdorf, S., Rodl, C. B., Vogt, D., Hafner, A. K., Steinhilber, D., Stark, H., and Hofmann, B. (2016) Development of novel aminothiazole-comprising 5-LO inhibitors, Future Medicinal Chemistry 8, 149-164.

[37] Kooistra, A. J., Vischer, H. F., McNaught-Flores, D., Leurs, R., de Esch, I. J. P., and de Graaf, C. (2016) Function-specific virtual screening for GPCR ligands using a combined scoring method, Sci Rep-Uk 6.

[38] Khanfar, M. A., Affini, A., Lutsenko, K., Nikolic, K., Butini, S., and Stark, H. (2016) Multiple Targeting Approaches on Histamine H-3 Receptor Antagonists, Frontiers in Neuroscience 10.

[39] Karaman, R., Nowak, S., Di Pizio, A., Kitaneh, H., Abu-Jaish, A., Meyerhof, W., Niv, M. Y., and Behrens, M. (2016) Probing the Binding Pocket of the Broadly Tuned Human Bitter Taste Receptor TAS2R14 by Chemical Modification of Cognate Agonists, Chemical Biology & Drug Design 88, 66-75.

[40] Kaczor, A. A., Silva, A. G., Loza, M. I., Kolb, P., Castro, M., and Poso, A. (2016) Structure-Based Virtual Screening for Dopamine D-2 Receptor Ligands as Potential Antipsychotics, Chemmedchem 11, 718-729.

[41] Jakowiecki, J., and Filipek, S. (2016) Hydrophobic Ligand Entry and Exit Pathways of the CB1 Cannabinoid Receptor, Journal of Chemical Information and Modeling 56, 2457-2466.

[42] Isogai, S., Deupi, X., Opitz, C., Heydenreich, F. M., Tsai, C. J., Rueckner, F. B., Schertler, G. F. X., Veprintsev, D. B., and Grzesiek, S. (2016) Backbone NMR reveals allosteric signal transduction networks in the beta(1)-adrenergic receptor, Nature 530, 237-+.

[43] Ismail, S., Gherardi, M. J., Froese, A., Zanoun, M., Gigoux, V., Clerc, P., Gaits-Iacovoni, F., Steyaert, J., Nikolaev, V. O., and Fourmy, D. (2016) Internalized Receptor for Glucose-dependent Insulinotropic Peptide stimulates adenylyl cyclase on early endosomes, Biochem Pharmacol 120, 33-45.

[44] Hosek, P., Toulcova, D., Bortolato, A., and Spiwok, V. (2016) Altruistic Metadynamics: Multisystem Biased Simulation, Journal of Physical Chemistry B 120, 2209-2215.

[45] Hosek, P., and Spiwok, V. (2016) Metadyn View: Fast web-based viewer of free energy surfaces calculated by metadynamics, Computer Physics Communications 198, 222-229.

[46] Horvat, A., Zorec, R., and Vardjan, N. (2016) Adrenergic stimulation of single rat astrocytes results in distinct temporal changes in intracellular Ca2+ and cAMP-dependent PKA responses, Cell Calcium 59, 156-163.

[47] Guixa-Gonzalez, R., Javanainen, M., Gomez-Soler, M., Cordobilla, B., Domingo, J. C., Sanz, F., Pastor, M., Ciruela, F., Martinez-Seara, H., and Selent, J. (2016) Membrane omega-3 fatty acids modulate the oligomerisation kinetics of adenosine A(2A) and dopamine D-2 receptors, Sci Rep-Uk 6.

[48] Filipic, S., Ruzic, D., Vucicevic, J., Nikolic, K., and Agbaba, D. (2016) Quantitative structure-retention relationship of selected imidazoline derivatives on alpha(1)-acid glycoprotein column, Journal of Pharmaceutical and Biomedical Analysis 127, 101-111.

[49] Federico, S., Ciancetta, A., Porta, N., Redenti, S., Pastorin, G., Cacciari, B., Klotz, K. N., Moro, S., and Spalluto, G. (2016) 5,7-Disubstituted- 1,2,4 triazolo 1,5-a 1,3,5 triazines as pharmacological tools to explore the antagonist selectivity profiles toward adenosine receptors, European Journal of Medicinal Chemistry 108, 529-541.

[50] El Maatougui, A., Azuaje, J., Gonzalez-Gomez, M., Miguez, G., Crespo, A., Carbajales, C., Escalante, L., Garcia-Mera, X., Gutierrez-de-Teran, H., and Sotelo, E. (2016) Discovery of Potent and Highly Selective A(2B) Adenosine Receptor Antagonist Chemotypes, Journal of Medicinal Chemistry 59, 1967-1983.

[51] Cordomi, A., Fourmy, D., and Tikhonova, I. G. (2016) Gut hormone GPCRs: structure, function, drug discovery, Current Opinion in Pharmacology 31, 63-67.

[52] Ciancetta, A., Cuzzolin, A., Deganutti, G., Sturlese, M., Salmaso, V., Cristiani, A., Sabbadin, D., and Moro, S. (2016) New Trends in Inspecting GPCR-ligand Recognition Process: the Contribution of the Molecular Modeling Section (MMS) at the University of Padova, Molecular Informatics 35, 440-448.

[53] Chan, H. C. S., Filipek, S., and Yuan, S. G. (2016) The Principles of Ligand Specificity on beta-2-adrenergic receptor, Sci Rep-Uk 6.

[54] Calmet, P., De Maria, M., Harte, E., Lamb, D., Serrano-Vega, M., Jazayeri, A., Tschammer, N., and Alves, I. D. (2016) Real time monitoring of membrane GPCR reconstitution by plasmon waveguide resonance: on the role of lipids, Sci Rep-Uk 6.

[55] Butini, S., Nikolic, K., Kassel, S., Bruckmann, H., Filipic, S., Agbaba, D., Gemma, S., Brogi, S., Brindisi, M., Campiani, G., and Stark, H. (2016) Polypharmacology of dopamine receptor ligands, Progress in Neurobiology 142, 68-103.

[56] Bruno, A., Aiello, F., Costantino, G., and Radi, M. (2016) Homology Modeling, Validation and Dynamics of the G Protein-coupled Estrogen Receptor 1 (GPER-1), Molecular Informatics 35, 333-339.

2015

[57] Andressen, K. W., Manfra, O., Brevik, C. H., Ulsund, A. H., Vanhoenacker, P., Levy, F. O., and Krobert, K. A. (2015) The atypical antipsychotics clozapine and olanzapine promote down-regulation and display functional selectivity at human 5-HT7 receptors, Brit J Pharmacol 172, 3846-3860.

[58] Azuaje, J., Carbajales, C., Gonzalez-Gomez, M., Coelho, A., Caamano, O., Gutierrez-de-Teran, H., and Sotelo, E. (2015) Pyrazin-2(1H)-ones as a novel class of selective A3 adenosine receptor antagonists, Future Medicinal Chemistry 7, 1373-1380.

[59] Bahi, A., Sadek, B., Nurulain, S. M., Lazewska, D., and Kiec-Kononowicz, K. (2015) The novel non-imidazole histamine H-3 receptor antagonist DL77 reduces voluntary alcohol intake and ethanol-induced conditioned place preference in mice, Physiology & Behavior 151, 189-197.

[60] Baud, O., Yuan, S. G., Veya, L., Filipek, S., Vogel, H., and Pick, H. (2015) Exchanging ligand-binding specificity between a pair of mouse olfactory receptor paralogs reveals odorant recognition principles, Sci Rep-Uk 5.

[61] Bernat, V., Brox, R., Heinrich, M. R., Auberson, Y. P., and Tschammer, N. (2015) Ligand-Biased and Probe-Dependent Modulation of Chemokine Receptor CXCR3 Signaling by Negative Allosteric Modulators, Chemmedchem 10, 566-574.

[62] Ciancetta, A., Sabbadin, D., Federico, S., Spalluto, G., and Moro, S. (2015) Advances in Computational Techniques to Study GPCR-Ligand Recognition, Trends in Pharmacological Sciences 36, 878-890.

[63] Corbisier, J., Gales, C., Huszagh, A., Parmentier, M., and Springael, J. Y. (2015) Biased signaling at chemokine receptors, The Journal of biological chemistry 290, 9542-9554.

[64] Cordomi, A., Ismail, S., Matsoukas, M. T., Escrieut, C., Gherardi, M. J., Pardo, L., and Fourmy, D. (2015) Functional elements of the gastric inhibitory polypeptide receptor: Comparison between secretin- and rhodopsin-like G protein-coupled receptors, Biochem Pharmacol 96, 237-246.

[65] Cournia, Z., Allen, T. W., Andricioaei, I., Antonny, B., Baum, D., Brannigan, G., Buchete, N. V., Deckman, J. T., Delemotte, L., del Val, C., Friedman, R., Gkeka, P., Hege, H. C., Henin, J., Kasimova, M. A., Kolocouris, A., Klein, M. L., Khalid, S., Lemieux, M. J., Lindow, N., Roy, M., Selent, J., Tarek, M., Tofoleanu, F., Vanni, S., Urban, S., Wales, D. J., Smith, J. C., and Bondar, A. N. (2015) Membrane Protein Structure, Function, and Dynamics: a Perspective from Experiments and Theory, Journal of Membrane Biology 248, 611-640.

[66] Cuzzolin, A., Sturlese, M., Malvacio, I., Ciancetta, A., and Moro, S. (2015) DockBench: An Integrated Informatic Platform Bridging the Gap between the Robust Validation of Docking Protocols and Virtual Screening Simulations, Molecules 20, 9977-9993.

[67] Czarnecki, W. M., Podlewska, S., and Bojarski, A. J. (2015) Robust optimization of SVM hyperparameters in the classification of bioactive compounds, J Cheminformatics 7.

[68] Czarnecki, W. M., Podlewska, S., and Bojarski, A. J. (2015) Extremely Randomized Machine Learning Methods for Compound Activity Prediction, Molecules 20, 20107-20117.

[69] Dalton, J. A., Lans, I., and Giraldo, J. (2015) Quantifying conformational changes in GPCRs: glimpse of a common functional mechanism, BMC bioinformatics 16, 124.

[70] Dalton, J. A., Lans, I., Rovira, X., Malhaire, F., Santacana, X. G., Pittolo, S., Gorostiza, P., Llebaria, A., Goudet, C., Pin, J. P., and Giraldo, J. (2015) Shining Light On An mGlu5 Photoswitchable NAM: A Theoretical Perspective, Current neuropharmacology.

[71] Deganutti, G., Cuzzolin, A., Ciancetta, A., and Moro, S. (2015) Understanding allosteric interactions in G protein-coupled receptors using Supervised Molecular Dynamics: A prototype study analysing the human A(3) adenosine receptor positive allosteric modulator LUF6000, Bioorganic & Medicinal Chemistry 23, 4065-4071.

[72] Di Pizio, A., and Niv, M. Y. (2015) Promiscuity and selectivity of bitter molecules and their receptors, Bioorganic & Medicinal Chemistry 23, 4082-4091.

[73] Filipic, S., Elek, M., Nikolic, K., and Agbaba, D. (2015) Quantitative Structure-Retention Relationship Modeling of the Retention Behavior of Guanidine and Imidazoline Derivatives in Reversed-Phase Thin-Layer Chromatography, Jpc-Journal of Planar Chromatography-Modern Tlc 28, 119-125.

[74] Harpsoe, K., Isberg, V., Tehan, B. G., Weiss, D., Arsova, A., Marshall, F. H., Brauner-Osborne, H., and Gloriam, D. E. (2015) Selective Negative Allosteric Modulation Of Metabotropic Glutamate Receptors – A Structural Perspective of Ligands and Mutants, Sci Rep-Uk 5.

[75] Huang, W. J., Manglik, A., Venkatakrishnan, A. J., Laeremans, T., Feinberg, E. N., Sanborn, A. L., Kato, H. E., Livingston, K. E., Thorsen, T. S., Kling, R. C., Granier, S., Gmeiner, P., Husbands, S. M., Traynor, J. R., Weis, W. I., Steyaert, J., Dror, R. O., and Kobilka, B. K. (2015) Structural insights into mu-opioid receptor activation, Nature 524, 315-321.

[76] Impellizzeri, A. A. R., Pappalardo, M., Basile, L., Manfra, O., Andressen, K. W., Krobert, K. A., Messina, A., Levy, F. O., and Guccione, S. (2015) Identification of essential residues for binding and activation in the human 5-HT7(a) serotonin receptor by molecular modeling and site-directed mutagenesis, Front Behav Neurosci 9.

[77] Isberg, V., de Graaf, C., Bortolato, A., Cherezov, V., Katritch, V., Marshal, F. H., Mordalski, S., Pin, J. P., Stevens, R. C., Vriend, G., and Gloriam, D. E. (2015) Generic GPCR residue numbers – aligning topology maps while minding the gaps, Trends in Pharmacological Sciences 36, 22-31.

[78] Ismail, S., Dubois-Vedrenne, I., Laval, M., Tikhonova, I. G., D’Angelo, R., Sanchez, C., Clerc, P., Gherardi, M. J., Gigoux, V., Magnan, R., and Fourmy, D. (2015) Internalization and desensitization of the human glucose-dependent-insulinotropic receptor is affected by N-terminal acetylation of the agonist, Mol Cell Endocrinol 414, 202-215.

[79] Istyastono, E. P., Kooistra, A. J., Vischer, H. F., Kuijer, M., Roumen, L., Nijmeijer, S., Smits, R. A., de Esch, I. J. P., Leurs, R., and de Graaf, C. (2015) Structure-based virtual screening for fragment-like ligands of the G protein-coupled histamine H-4 receptor, Medchemcomm 6, 1003-1017.

[80] Kaminska, K., Ziemba, J., Ner, J., Schwed, J. S., Lazewska, D., Wiecek, M., Karcz, T., Olejarz, A., Latacz, G., Kuder, K., Kottke, T., Zygmunt, M., Sapa, J., Karolak-Wojciechowska, J., Stark, H., and Kiec-Kononowicz, K. (2015) (2-Aryletheny1)-1,3,5-triazin-2-amines as a novel histamine H-4 receptor ligands, European Journal of Medicinal Chemistry 103, 238-251.

[81] Karhu, L., Turku, A., and Xhaard, H. (2015) Modeling of the OX1R-orexin-A complex suggests two alternative binding modes, Bmc Struct Biol 15.

[82] Konig, C., Cardenas, M. I., Giraldo, J., Alquezar, R., and Vellido, A. (2015) Label noise in subtype discrimination of class C G protein-coupled receptors: A systematic approach to the analysis of classification errors, BMC bioinformatics 16.

[83] Kooistra, A. J., Leurs, R., de Esch, I. J. P., and de Graaf, C. (2015) Structure-Based Prediction of G-Protein-Coupled Receptor Ligand Function: A beta-Adrenoceptor Case Study, Journal of Chemical Information and Modeling 55, 1045-1061.

[84] Lam, V. M., Rodriguez, D., Zhang, T., Koh, E. J., Carlsson, J., and Salahpour, A. (2015) Discovery of trace amine-associated receptor 1 ligands by molecular docking screening against a homology model, Medchemcomm 6, 2216-2223.

[85] Lans, I., Dalton, J. A. R., and Giraldo, J. (2015) Helix 3 acts as a conformational hinge in Class A GPCR activation: An analysis of interhelical interaction energies in crystal structures, Journal of Structural Biology 192, 545-553.

[86] Lans, I., Dalton, J. A. R., and Giraldo, J. (2015) Selective Protonation of Acidic Residues Triggers Opsin Activation, Journal of Physical Chemistry B 119, 9510-9519.

[87] Lill, A. P., Rodl, C. B., Steinhilber, D., Stark, H., and Hofmann, B. (2015) Development and evaluation of ST-1829 based on 5-benzylidene-2-phenylthiazolones as promising agent for anti-leukotriene therapy, European Journal of Medicinal Chemistry 89, 503-523.

[88] Malmerberg, E., Bovee-Geurts, P. H. M., Katona, G., Deupi, X., Arnlund, D., Wickstrand, C., Johansson, L. C., Westenhoff, S., Nazarenko, E., Schertler, G. F. X., Menzel, A., de Grip, W. J., and Neutze, R. (2015) Conformational activation of visual rhodopsin in native disc membranes, Sci Signal 8.

[89] Manfra, O., Van Craenenbroeck, K., Skieterska, K., Frimurer, T., Schwartz, T. W., Levy, F. O., and Andressen, K. W. (2015) Downregulation of 5-HT7 Serotonin Receptors by the Atypical Antipsychotics Clozapine and Olanzapine. Role of Motifs in the C-Terminal Domain and Interaction with GASP-1, Acs Chem Neurosci 6, 1206-1218.

[90] Marti-Solano, M., Iglesias, A., de Fabritiis, G., Sanz, F., Brea, J., Loza, M. I., Pastor, M., and Selent, J. (2015) Detection of New Biased Agonists for the Serotonin 5-HT2A Receptor: Modeling and Experimental Validation, Molecular Pharmacology 87, 740-746.

[91] Massink, A., Gutierrez-de-Teran, H., Lenselink, E. B., Zacarias, N. V. O., Xia, L. Z., Heitman, L. H., Katritch, V., Stevens, R. C., and IJzerman, A. P. (2015) Sodium Ion Binding Pocket Mutations and Adenosine A(2A) Receptor Function, Molecular Pharmacology 87, 305-313.

[92] Matys, A., Podlewska, S., Witek, K., Witek, J., Bojarski, A. J., Schabikowski, J., Otrebska-Machaj, E., Latacz, G., Szymanska, E., Kiec-Kononowicz, K., Molnar, J., Amaral, L., and Handzlik, J. (2015) Imidazolidine-4-one derivatives in the search for novel chemosensitizers of Staphylococcus aureus MRSA: Synthesis, biological evaluation and molecular modeling studies, European Journal of Medicinal Chemistry 101, 313-325.

[93] Mordalski, S., Witek, J., Smusz, S., Rataj, K., and Bojarski, A. J. (2015) Multiple conformational states in retrospective virtual screening – homology models vs. crystal structures: beta-2 adrenergic receptor case study, J Cheminformatics 7.

[94] Nikolic, K., Agbaba, D., and Stark, H. (2015) Pharmacophore modeling, drug design and virtual screening on multi-targeting procognitive agents approaching histaminergic pathways, J Taiwan Inst Chem E 46, 15-29.

[95] Nikolic, K., Mavridis, L., Bautista-Aguilera, O. M., Marco-Contelles, J., Stark, H., Carreiras, M. D., Rossi, I., Massarelli, P., Agbaba, D., Ramsay, R. R., and Mitchell, J. B. O. (2015) Predicting targets of compounds against neurological diseases using cheminformatic methodology, J Comput Aid Mol Des 29, 183-198.

[96] Papakonstantinou, M. P., Karoussiotis, C., and Georgoussi, Z. (2015) RGS2 and RGS4 proteins: New modulators of the kappa-opioid receptor signaling, Cell Signal 27, 104-114.

[97] Perez-Garrido, A., Rivero-Buceta, V., Cano, G., Kumar, S., Perez-Sanchez, H., and Bautista, M. T. (2015) Latest QSAR study of adenosine A2B receptor affinity of xanthines and deazaxanthines, Molecular diversity.

[98] Piscitelli, C. L., Kean, J., de Graaf, C., and Deupi, X. (2015) A Molecular Pharmacologist’s Guide to G Protein-Coupled Receptor Crystallography, Molecular Pharmacology 88, 536-551.

[99] Ranganathan, A., Stoddart, L. A., Hill, S. J., and Carlsson, J. (2015) Fragment-Based Discovery of Subtype-Selective Adenosine Receptor Ligands from Homology Models, Journal of Medicinal Chemistry 58, 9578-9590.

[100] Rinne, A., Mobarec, J. C., Mahaut-Smith, M., Kolb, P., and Bunemann, M. (2015) The mode of agonist binding to a G protein-coupled receptor switches the effect that voltage changes have on signaling, Sci Signal 8.

[101] Rios, S., Fernandez, M. F., Caltabiano, G., Campillo, M., Pardo, L., and Gonzalez, A. (2015) GPCRtm: An amino acid substitution matrix for the transmembrane region of class A G Protein-Coupled Receptors, BMC bioinformatics 16.

[102] Rodriguez, A., Guerrero, A., Gutierrez-De-Teran, H., Rodriguez, D., Brea, J., Loza, M. I., Rosell, G., and Bosch, M. P. (2015) New selective A(2A) agonists and A(3) antagonists for human adenosine receptors: synthesis, biological activity and molecular docking studies, Medchemcomm 6, 1178-1185.

[103] Rodriguez, D., Gao, Z. G., Moss, S. M., Jacobson, K. A., and Carlsson, J. (2015) Molecular Docking Screening Using Agonist-Bound GPCR Structures: Probing the A(2A) Adenosine Receptor, Journal of Chemical Information and Modeling 55, 550-563.

[104] Rodriguez, D., Ranganathan, A., and Carlsson, J. (2015) Discovery of GPCR Ligands by Molecular Docking Screening: Novel Opportunities Provided by Crystal Structures, Curr Top Med Chem 15, 2484-2503.

[105] Rosa, M., Caltabiano, G., Barreto-Valer, K., Gonzalez-Nunez, V., Gomez-Tamayo, J. C., Arda, A., Jimenez-Barbero, J., Pardo, L., Rodriguez, R. E., Arsequell, G., and Valencia, G. (2015) Modulation of the Interaction between a Peptide Ligand and a G Protein-Coupled Receptor by Halogen Atoms, Acs Med Chem Lett 6, 872-876.

[106] Rovira, X., Malhaire, F., Scholler, P., Rodrigo, J., Gonzalez-Bulnes, P., Llebaria, A., Pin, J. P., Giraldo, J., and Goudet, C. (2015) Overlapping binding sites drive allosteric agonism and positive cooperativity in type 4 metabotropic glutamate receptors, Faseb Journal 29, 116-130.

[107] Sabbadin, D., Ciancetta, A., Deganutti, G., Cuzzolin, A., and Moro, S. (2015) Exploring the recognition pathway at the human A(2A) adenosine receptor of the endogenous agonist adenosine using supervised molecular dynamics simulations, Medchemcomm 6, 1081-1085.

[108] Schmidt, D., Bernat, V., Brox, R., Tschammer, N., and Kolb, P. (2015) Identifying Modulators of CXC Receptors 3 and 4 with Tailored Selectivity Using Multi-Target Docking, Acs Chem Biol 10, 715-724.

[109] Schultes, S., Kooistra, A. J., Vischer, H. F., Nijmeijer, S., Haaksma, E. E. J., Leurs, R., de Esch, I. J. P., and de Graaf, C. (2015) Combinatorial Consensus Scoring for Ligand-Based Virtual Fragment Screening: A Comparative Case Study for Serotonin 5-HT(3)A, Histamine H-1, and Histamine H-4 Receptors, Journal of Chemical Information and Modeling 55, 1030-1044.

[110] Smusz, S., Mordalski, S., Witek, J., Rataj, K., Kafel, R., and Bojarski, A. J. (2015) Multi-Step Protocol for Automatic Evaluation of Docking Results Based on Machine Learning Methods-A Case Study of Serotonin Receptors 5-HT6 and 5-HT7, Journal of Chemical Information and Modeling 55, 823-832.

[111] Sounier, R., Mas, C., Steyaert, J., Laeremans, T., Manglik, A., Huang, W. J., Kobilka, B. K., Demene, H., and Granier, S. (2015) Propagation of conformational changes during mu-opioid receptor activation, Nature 524, 375-378.

[112] Spiwok, V., Oborsky, P., Pazurikova, J., Krenek, A., and Kralova, B. (2015) Nonlinear vs. linear biasing in Trp-cage folding simulations, Journal of Chemical Physics 142.

[113] Spiwok, V., Sucur, Z., and Hosek, P. (2015) Enhanced sampling techniques in biomolecular simulations, Biotechnology advances 33, 1130-1140.

[114] Stepniewski, T. M., and Filipek, S. (2015) Non-peptide ligand binding to the formyl peptide receptor FPR2-A comparison to peptide ligand binding modes, Bioorganic & Medicinal Chemistry 23, 4072-4081.

[115] Stroth, N., Niso, M., Colabufo, N. A., Perrone, R., Svenningsson, P., Lacivita, E., and Leopoldo, M. (2015) Arylpiperazine agonists of the serotonin 5-HT1A receptor preferentially activate cAMP signaling versus recruitment of beta-arrestin-2, Bioorg Med Chem 23, 4824-4830.

[116] Sturlese, M., Bellanda, M., and Moro, S. (2015) NMR-Assisted Molecular Docking Methodologies, Molecular Informatics 34, 513-525.

[117] Sun, D. W., Flock, T., Deupi, X., Maeda, S., Matkovic, M., Mendieta, S., Mayer, D., Dawson, R. J. P., Schertler, G. F. X., Babu, M. M., and Veprintsev, D. B. (2015) Probing G alpha(i1) protein activation at single-amino acid resolution, Nat Struct Mol Biol 22, 686-U664.

[118] Szollosi, E., Bobok, A., Kiss, L., Vass, M., Kurko, D., Kolok, S., Visegrady, A., and Keseru, G. M. (2015) Cell-based and virtual fragment screening for adrenergic alpha receptor agonists, Bioorg Med Chem.

[119] Vardjan, N., and Zorec, R. (2015) Excitable Astrocytes: Ca2+- and cAMP-Regulated Exocytosis, Neurochemical Research 40, 2414-2424.

[120] Vass, M., Jojart, B., Bogar, F., Paragi, G., Keseru, G. M., and Tarcsay, A. (2015) Dynamics and structural determinants of ligand recognition of the 5-HT6 receptor, J Comput Aid Mol Des 29, 1137-1149.

[121] Veljkovic, N., Vucicevic, J., Tassini, S., Glisic, S., Veljkovic, V., and Radi, M. (2015) Preclinical discovery and development of maraviroc for the treatment of HIV, Expert opinion on drug discovery 10, 671-684.

[122] Vinals, X., Moreno, E., Lanfumey, L., Cordomi, A., Pastor, A., de La Torre, R., Gasperini, P., Navarro, G., Howell, L. A., Pardo, L., Lluis, C., Canela, E. I., McCormick, P. J., Maldonado, R., and Robledo, P. (2015) Cognitive Impairment Induced by Delta9-tetrahydrocannabinol Occurs through Heteromers between Cannabinoid CB1 and Serotonin 5-HT2A Receptors, Plos Biology 13.

[123] Vucicevic, J., Nikolic, K., Dobricic, V., and Agbaba, D. (2015) Prediction of blood-brain barrier permeation of alpha-adrenergic and imidazoline receptor ligands using PAMPA technique and quantitative-structure permeability relationship analysis, Eur J Pharm Sci 68, 94-105.

[124] Yang, L. L., Yang, D. H., de Graaf, C., Moeller, A., West, G. M., Dharmarajan, V., Wang, C., Siu, F. Y., Song, G. J., Reedtz-Runge, S., Pascal, B. D., Wu, B. L., Potter, C. S., Zhou, H., Griffin, P. R., Carragher, B., Yang, H. Y., Wang, M. W., Stevens, R. C., and Jiang, H. L. (2015) Conformational states of the full-length glucagon receptor, Nat Commun 6.

[125] Yin, J., Mobarec, J. C., Kolb, P., and Rosenbaum, D. M. (2015) Crystal structure of the human OX2 orexin receptor bound to the insomnia drug suvorexant, Nature 519, 247-+.

[126] Yuan, S. G., Hu, Z. Q., Filipek, S., and Vogel, H. (2015) W246(6.48) Opens a Gate for a Continuous Intrinsic Water Pathway during Activation of the Adenosine A(2A) Receptor, Angew Chem Int Edit 54, 556-559.

[127] Yuan, S. G., Palczewski, K., Peng, Q., Kolinski, M., Vogel, H., and Filipek, S. (2015) The Mechanism of Ligand-Induced Activation or Inhibition of – and -Opioid Receptors, Angew Chem Int Edit 54, 7560-7563.

2014

[128] Yuan, S. G., Filipek, S., Palczewski, K., and Vogel, H. (2014) Activation of G-protein-coupled receptors correlates with the formation of a continuous internal water pathway, Nat Commun 5.

[129] Wingen, K., Schwed, J. S., Isensee, K., Weizel, L., Zivkovic, A., Odazic, D., and Stark, H. (2014) Benzylpiperidine variations on histamine H-3 receptor ligands for improved drug-likeness, Bioorganic & medicinal chemistry letters 24, 2236-2239.

[130] Vass, M., Schmidt, E., Horti, F., and Keseru, G. M. (2014) Virtual fragment screening on GPCRs: a case study on dopamine D3 and histamine H4 receptors, Eur J Med Chem 77, 38-46.

[131] Vass, M., Agai-Csongor, E., Horti, F., and Keseru, G. M. (2014) Multiple Fragment Docking and Linking in Primary and Secondary Pockets of Dopamine Receptors, Acs Med Chem Lett 5, 1010-1014.

[132] Tschammer, N. (2014) Allosteric modulation of the G protein-coupled US28 receptor of human cytomegalovirus: Are the small-weight inverse agonist of US28 ‘camouflaged’ agonists?, Bioorganic & medicinal chemistry letters 24, 3744-3747.

[133] Tomczyszyn, A., Csibrany, B., Keresztes, A., Mallareddy, J. R., Dyniewicz, J., Misicka, A., Toth, G., and Lipkowski, A. W. (2014) In vitro pharmacological evaluation of the radiolabeled C-terminal substance P analogue Lys-Phe-Phe-Gly-Leu-Met-NH2: Does a specific binding site exist?, Folia Neuropathol 52, 383-393.

[134] Squarcialupi, L., Colotta, V., Catarzi, D., Varano, F., Betti, M., Varani, K., Vincenzi, F., Borea, P. A., Porta, N., Ciancetta, A., and Moro, S. (2014) 7-Amino-2-phenylpyrazolo[4,3-d]pyrimidine derivatives: Structural investigations at the 5-position to target human A1 and A2A adenosine receptors. Molecular modeling and pharmacological studies, European Journal of Medicinal Chemistry 84, 614-627.

[135] Shenger, M. S. M., Filipic, S., Nikolic, K., and Agbaba, D. (2014) Estimation of Lipophilicity and Retention Behavior of Some Alpha Adrenergic and Imidazoline Receptor Ligands Using Rp-Tlc, J Liq Chromatogr R T 37, 2829-2845.

[136] Scholten, D. J., Roumen, L., Wijtmans, M., Verkade-Vreeker, M. C., Custers, H., Lai, M., de Hooge, D., Canals, M., de Esch, I. J., Smit, M. J., de Graaf, C., and Leurs, R. (2014) Identification of overlapping but differential binding sites for the high-affinity CXCR3 antagonists NBI-74330 and VUF11211, Mol Pharmacol 85, 116-126.

[137] Schmidt, D., Bernat, V., Brox, R., Tschammer, N., and Kolb, P. (2014) Identifying Modulators of CXC Receptors 3 and 4 with Tailored Selectivity Using Multi-Target Docking, Acs Chem Biol.

[138] Sadek, B., Schwed, J. S., Subramanian, D., Weizel, L., Walter, M., Adem, A., and Stark, H. (2014) Non-imidazole histamine H-3 receptor ligands incorporating antiepileptic moieties, European Journal of Medicinal Chemistry 77, 269-279.

[139] Sadek, B., Schreeb, A., Schwed, J. S., Weizel, L., and Stark, H. (2014) Drug-likeness approach of 2-aminopyrimidines as histamine H-3 receptor ligands, Drug Des Dev Ther 8, 1499-1513.

[140] Sadek, B., Kuder, K., Subramanian, D., Shafiullah, M., Stark, H., Lazewska, D., Adem, A., and Kiec-Kononowicz, K. (2014) Anticonvulsive effect of nonimidazole histamine H3 receptor antagonists, Behavioural pharmacology 25, 245-252.

[141] Sabbadin, D., and Moro, S. (2014) Supervised Molecular Dynamics (SuMD) as a Helpful Tool To Depict GPCR-Ligand Recognition Pathway in a Nanosecond Time Scale, J Chem Inf Model.

[142] Sabbadin, D., Ciancetta, A., and Moro, S. (2014) Perturbation of fluid dynamics properties of water molecules during G protein-coupled receptor-ligand recognition: the human A2A adenosine receptor as a key study, J Chem Inf Model 54, 2846-2855.

[143] Rodriguez, D., Ranganathan, A., and Carlsson, J. (2014) Strategies for improved modeling of GPCR-drug complexes: blind predictions of serotonin receptors bound to ergotamine, J Chem Inf Model 54, 2004-2021.

[144] Rodriguez, D., Brea, J., Loza, M. I., and Carlsson, J. (2014) Structure-based discovery of selective serotonin 5-HT(1B) receptor ligands, Structure 22, 1140-1151.

[145] Rodl, C. B., Vogt, D., Kretschmer, S. B. M., Ihlefeld, K., Barzen, S., Bruggerhoff, A., Achenbach, J., Proschak, E., Steinhilber, D., Stark, H., and Hofmann, B. (2014) Multi-dimensional target profiling of N,4-diaryl-1,3-thiazole-2-amines as potent inhibitors of eicosanoid metabolism, European Journal of Medicinal Chemistry 84, 302-311.

[146] Nikolic, K., Filipic, S., Agbaba, D., and Stark, H. (2014) Procognitive properties of drugs with single and multitargeting H3 receptor antagonist activities, CNS neuroscience & therapeutics 20, 613-623.

[147] Mujic-Delic, A., de Wit, R. H., Verkaar, F., and Smit, M. J. (2014) GPCR-targeting nanobodies: attractive research tools, diagnostics, and therapeutics, Trends in Pharmacological Sciences 35, 247-255.

[148] Mandic, M., Drinovec, L., Glisic, S., Veljkovic, N., Nohr, J., and Vrecl, M. (2014) Demonstration of a Direct Interaction between beta(2)-Adrenergic Receptor and Insulin Receptor by BRET and Bioinformatics, Plos One 9.

[149] Lipani, L., Odadzic, D., Weizel, L., Schwed, J. S., Sadek, B., and Stark, H. (2014) Studies on molecular properties prediction and histamine H-3 receptor affinities of novel ligands with uracil-based motifs, European Journal of Medicinal Chemistry 86, 578-588.

[150] Levit, A., Beuming, T., Krilov, G., Sherman, W., and Niv, M. Y. (2014) Predicting GPCR Promiscuity Using Binding Site Features, Journal of Chemical Information and Modeling 54, 184-194.

[151] Łażewska, D., Więcek, M., Ner, J., Kamińska, K., Kottke, T., Schwed, J. S., Zygmunt, M., Karcz, T., Olejarz, A., Kuder, K., Latacz, G., Grosicki, M., Sapa, J., Karolak-Wojciechowska, J., Stark, H., and Kieć-Kononowicz, K. (2014) Aryl-1,3,5-triazine derivatives as histamine H4 receptor ligands, European Journal of Medicinal Chemistry 83, 534-546.

[152] Laiewska, D., Wicek, M., Ner, J., Kamiriska, K., Kottke, T., Schwed, J. S., Zygmunt, M., Karcz, T., Olejarz, A., Kuder, K., Latacz, G., Grosicki, M., Sapa, J., Karolak-Wojciechowska, J., Stark, H., and Kiee-Kononowicz, K. (2014) Aryl-1,3,5-triazine derivatives as histamine H-4 receptor ligands, European Journal of Medicinal Chemistry 83, 534-546.

[153] Isberg, V., Vroling, B., van der Kant, R., Li, K., Vriend, G., and Gloriam, D. (2014) GPCRDB: an information system for G protein-coupled receptors, Nucleic Acids Res 42, D422-425.

[154] Hollenstein, K., de Graaf, C., Bortolato, A., Wang, M.-W., Marshall, F. H., and Stevens, R. C. (2014) Insights into the structure of class B GPCRs, Trends in Pharmacological Sciences 35, 12-22.

[155] Handzlik, J., Bojarski, A. J., Satala, G., Kubacka, M., Sadek, B., Ashoor, A., Siwek, A., Wiecek, M., Kucwaj, K., Filipek, B., and Kiec-Kononowicz, K. (2014) SAR-studies on the importance of aromatic ring topologies in search for selective 5-HT(7) receptor ligands among phenylpiperazine hydantoin derivatives, Eur J Med Chem 78, 324-339.

[156] Gutiérrez-de-Terán, H. (2014) The roles of computational chemistry in the ligand design of G protein-coupled receptors: how far have we come and what should we expect?, Future Medicinal Chemistry 6, 251-254.

[157] Federico, S., Ciancetta, A., Porta, N., Redenti, S., Pastorin, G., Cacciari, B., Klotz, K. N., Moro, S., and Spalluto, G. (2014) Scaffold Decoration at Positions 5 and 8 of 1,2,4-Triazolo[1,5-c]Pyrimidines to Explore the Antagonist Profiling on Adenosine Receptors: A Preliminary Structure–Activity Relationship Study, Journal of Medicinal Chemistry 57, 6210-6225.

[158] Di Pizio, A., and Niv, M. Y. (2014) Computational Studies of Smell and Taste Receptors, Israel Journal of Chemistry 54, 1205-1218.

[159] Ciancetta, A., Cuzzolin, A., and Moro, S. (2014) Alternative quality assessment strategy to compare performances of GPCR-ligand docking protocols: the human adenosine A(2A) receptor as a case study, J Chem Inf Model 54, 2243-2254.

[160] Bernat, V., Admas, T. H., Brox, R., Heinemann, F. W., and Tschammer, N. (2014) Boronic Acids as Probes for Investigation of Allosteric Modulation of the Chemokine Receptor CXCR3, Acs Chem Biol 9, 2664-2677.

[161] Bautista-Aguilera, O. M., Samadi, A., Chioua, M., Nikolic, K., Filipic, S., Agbaba, D., Soriano, E., de Andres, L., Rodriguez-Franco, M. I., Alcaro, S., Ramsay, R. R., Ortuso, F., Yanez, M., and Marco-Contelles, J. (2014) N-Methyl-N-((1-methyl-5-(3-(1-(2-methylbenzyl)piperidin-4yl)propoxy)-1H-indol-2-yl)methyl)prop-2-yn-1-amine, a New Cholinesterase and Monoamine Oxidase Dual, Journal of Medicinal Chemistry 57, 10455-10463.

[162] Bahi, A., Schwed, J. S., Walter, M., Stark, H., and Sadek, B. (2014) Anxiolytic and antidepressant-like activities of the novel and potent non-imidazole histamine H-3 receptor antagonist ST-1283, Drug Des Dev Ther 8, 627-637.

[163] Adamson, R. J., and Watts, A. (2014) Kinetics of the early events of GPCR signalling, FEBS letters.

[164] Witek, J., Smusz, S., Rataj, K., Mordalski, S., and Bojarski, A. J. (2014) An application of machine learning methods to structural interaction fingerprints-a case study of kinase inhibitors, Bioorganic & medicinal chemistry letters 24, 580-585.

[165] Pappalardo, M., Shachaf, N., Basile, L., Milardi, D., Zeidan, M., Raiyn, J., Guccione, S., and Rayan, A. (2014) Sequential application of ligand and structure based modeling approaches to index chemicals for their hH4R antagonism, Plos One 9, e109340.

2013

[166] Yaziji, V., Rodriguez, D., Coelho, A., Garcia-Mera, X., El Maatougui, A., Brea, J., Loza, M. I., Cadavid, M. I., Gutierrez-de-Teran, H., and Sotelo, E. (2013) Selective and potent adenosine A3 receptor antagonists by methoxyaryl substitution on the N-(2,6-diarylpyrimidin-4-yl)acetamide scaffold, Eur J Med Chem 59, 235-242.

[167] Xu, B., Fallmar, H., Boukharta, L., Pruner, J., Lundell, I., Mohell, N., Gutierrez-de-Teran, H., Aqvist, J., and Larhammar, D. (2013) Mutagenesis and computational modeling of human G-protein-coupled receptor Y2 for neuropeptide Y and peptide YY, Biochemistry 52, 7987-7998.

[168] Tarcsay, A., Paragi, G., Vass, M., Jojart, B., Bogar, F., and Keseru, G. M. (2013) The impact of molecular dynamics sampling on the performance of virtual screening against GPCRs, J Chem Inf Model 53, 2990-2999.

[169] Siu, F. Y., He, M., de Graaf, C., Han, G. W., Yang, D., Zhang, Z., Zhou, C., Xu, Q., Wacker, D., Joseph, J. S., Liu, W., Lau, J., Cherezov, V., Katritch, V., Wang, M. W., and Stevens, R. C. (2013) Structure of the human glucagon class B G-protein-coupled receptor, Nature 499, 444-449.

[170] Micallef, S., Stark, H., and Sasse, A. (2013) Polymorphisms and genetic linkage of histamine receptors, Life Sci 93, 487-494.

[171] Gutierrez-de-Teran, H., Massink, A., Rodriguez, D., Liu, W., Han, G. W., Joseph, J. S., Katritch, I., Heitman, L. H., Xia, L., Ijzerman, A. P., Cherezov, V., Katritch, V., and Stevens, R. C. (2013) The role of a sodium ion binding site in the allosteric modulation of the A(2A) adenosine G protein-coupled receptor, Structure 21, 2175-2185.

[172] Gutierrez-de-Teran, H., Bello, X., and Rodriguez, D. (2013) Characterization of the dynamic events of GPCRs by automated computational simulations, Biochem Soc Trans 41, 205-212.

[173] Crespo, A., El Maatougui, A., Biagini, P., Azuaje, J., Coelho, A., Brea, J., Loza, M. I., Cadavid, M. I., Garcia-Mera, X., Gutierrez-de-Teran, H., and Sotelo, E. (2013) Discovery of 3,4-Dihydropyrimidin-2(1H)-ones As a Novel Class of Potent and Selective A(2B) Adenosine Receptor Antagonists, Acs Med Chem Lett 4, 1031-1036.

[174] Chen, D., Ranganathan, A., AP, I. J., Siegal, G., and Carlsson, J. (2013) Complementarity between in silico and biophysical screening approaches in fragment-based lead discovery against the A(2A) adenosine receptor, J Chem Inf Model 53, 2701-2714.

[175] Gellynck, E., Heyninck, K., Andressen, K. W., Haegeman, G., Levy, F. O., Vanhoenacker, P., and Van Craenenbroeck, K. (2013) The serotonin 5-HT7 receptors: two decades of research, Exp Brain Res 230, 555-568.