GLISTEN publications

Selected publications from the GLISTEN network:


1. 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.

2. 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.

3. 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.

4. 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.

5. 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.

6. 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.

7. 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.

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

9. 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-+.

10. 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.

11. 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.

12. 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.

13. 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.

14. 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.

15. 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.

16. 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.

17. 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.

18. 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.

19. 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.

20. 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.

21. 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.

22. 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.

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

24. 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.

25. 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.

26. 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-+.

27. 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.


28. 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.

29. 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.

30. 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.

31. 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.

32. 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.

33. 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.

34. 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.

35. 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.

36. 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.

37. 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.

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

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

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

41. 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.

42. 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.

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

44. 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.

45. 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.

46. 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.

47. 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.

48. 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.

49. 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.

50. 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.

51. 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.

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

53. 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.

54. 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.

55. 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.

56. 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.

57. 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.

58. 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.

59. 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.

60. 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.

61. 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.

62. 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.

63. 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.

64. 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.

65. 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.

66. 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.

67. 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.

68. 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.

69. 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.

70. 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.

71. 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.

72. 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.

73. 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.

74. 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.

75. 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.

76. 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.

77. 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.

78. 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.

79. 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.

80. 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.

81. 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.

82. 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.

83. 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.

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

85. 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.

86. 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.

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

88. 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.

89. 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.

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

91. 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.

92. 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.

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