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51

Chemical Subtleties in Small-Molecule Modulation of Peptide Receptor Function: The Case of CXCR3 Biaryl-Type Ligands

Wijtmans, Maikel, Scholten, Danny J., Roumen, Luc, Canals, Meritxell, Custers, Hans, Glas, Marjolein, Vreeker, Marlies C. A., de Kanter, Frans J. J., de Graaf, Chris, Smit, Martine J., de Esch, Iwan J

Journal:

Journal of Medicinal Chemistry

Year:

2012

Language:

english

File:

PDF, 2.37 MB

english, 2012

52

Characterization of the Histamine H 4 Receptor Binding Site. Part 1. Synthesis and Pharmacological Evaluation of Dibenzodiazepine Derivatives

Smits, Rogier A., Lim, Herman D., Stegink, Bart, Bakker, Remko A., de Esch, Iwan J. P., Leurs, Rob

Journal:

Journal of Medicinal Chemistry

Year:

2006

Language:

english

File:

PDF, 183 KB

english, 2006

53

Therapeutic targeting of chemokine receptors by small molecules

Maikel Wijtmans, Danny J. Scholten, Iwan J.P. de Esch, Martine J. Smit, Rob Leurs

Journal:

Drug Discovery Today: Technologies

Year:

2012

Language:

english

File:

PDF, 399 KB

english, 2012

54

Online Fluorescence Enhancement Assay for the Acetylcholine Binding Protein with Parallel Mass Spectrometric Identification

Kool, Jeroen, de Kloe, Gerdien E., Bruyneel, Ben, de Vlieger, Jon S., Retra, Kim, Wijtmans, Maikel, van Elk, Rene, Smit, August B., Leurs, Rob, Lingeman, Henk, de Esch, Iwan J.P., Irth, Hubertus

Journal:

Journal of Medicinal Chemistry

Year:

2010

Language:

english

File:

PDF, 3.29 MB

english, 2010

55

Development of a Pharmacophore Model for Histamine H 3 Receptor Antagonists, Using the Newly Developed Molecular Modeling Program SLATE

De Esch, Iwan J. P., Mills, James E. J., Perkins, Tim D. J., Romeo, Giuseppe, Hoffmann, Marcel, Wieland, Kerstin, Leurs, Rob, Menge, Wiro M. P. B., Nederkoorn, Paul H. J., Dean, Philip M., Timmerman,

Journal:

Journal of Medicinal Chemistry

Year:

2001

Language:

english

File:

PDF, 212 KB

english, 2001

56

Development of surface plasmon resonance biosensor assays for primary and secondary screening of acetylcholine binding protein ligands

Kim Retra, Matthis Geitmann, Jeroen Kool, August B. Smit, Iwan J.P. de Esch, U. Helena Danielson, Hubertus Irth

Journal:

Analytical Biochemistry

Year:

2010

Language:

english

File:

PDF, 452 KB

english, 2010

57

Combining Quantum Mechanical Ligand Conformation Analysis and Protein Modeling to Elucidate GPCR-Ligand Binding Modes

Schultes, Sabine, Engelhardt, Harald, Roumen, Luc, Zuiderveld, Obbe P., Haaksma, Eric E. J., de Esch, Iwan J. P., Leurs, Rob, de Graaf, Chris

Journal:

Year:

2013

Language:

english

File:

PDF, 2.27 MB

english, 2013

58

Identification of novel α7 nicotinic receptor ligands by in silico screening against the crystal structure of a chimeric α7 receptor ligand binding domain

Atilla Akdemir, Ewald Edink, Andrew J. Thompson, Sarah C.R. Lummis, Albert J. Kooistra, Chris de Graaf, Iwan J.P. de Esch

Journal:

Bioorganic & Medicinal Chemistry

Year:

2012

Language:

english

File:

PDF, 2.41 MB

english, 2012

59

The HTS dogma is shattered, and now there are fragments everywhere

Iwan J.P. de Esch

Journal:

Drug Discovery Today: Technologies

Year:

2010

Language:

english

File:

PDF, 70 KB

english, 2010

60

Ligand efficiency as a guide in fragment hit selection and optimization

Sabine Schultes, Chris de Graaf, Eric E.J. Haaksma, Iwan J.P. de Esch, Rob Leurs, Oliver Krämer

Journal:

Drug Discovery Today: Technologies

Year:

2010

Language:

english

File:

PDF, 169 KB

english, 2010

61

The heat is on: thermodynamic analysis in fragment-based drug discovery

Ewald Edink, Chimed Jansen, Rob Leurs, Iwan J.P. de Esch

Journal:

Drug Discovery Today: Technologies

Year:

2010

Language:

english

File:

PDF, 878 KB

english, 2010

62

Detailed structure–activity relationship of indolecarboxamides as H4 receptor ligands

Engelhardt, Harald, de Esch, Iwan J.P., Kuhn, Daniel, Smits, Rogier A., Zuiderveld, Obbe P., Dobler, Julia, Mayer, Moriz, Lips, Sebastian, Arnhof, Heribert, Scharn, Dirk, Haaksma, Eric E.J., Leurs, Ro

Journal:

European Journal of Medicinal Chemistry

Year:

2012

Language:

english

File:

PDF, 2.93 MB

english, 2012

63

Discovery of Novel Trypanosoma brucei Phosphodiesterase B1 Inhibitors by Virtual Screening against the Unliganded TbrPDEB1 Crystal Structure

Jansen, Chimed, Wang, Huanchen, Kooistra, Albert J., de Graaf, Chris, Orrling, Kristina M., Tenor, Hermann, Seebeck, Thomas, Bailey, David, de Esch, Iwan J. P., Ke, Hengming, Leurs, Rob

Journal:

Journal of Medicinal Chemistry

Year:

2013

Language:

english

File:

PDF, 6.87 MB

english, 2013

64

Development of a Selective ESI-MS Derivatization Reagent: Synthesis and Optimization for the Analysis of Aldehydes in Biological Mixtures

Eggink, Mark, Wijtmans, Maikel, Ekkebus, Reggy, Lingeman, Henk, Esch, Iwan J. P. de, Kool, Jeroen, Niessen, Wilfried M. A., Irth, Hubertus

Journal:

Analytical Chemistry

Year:

2008

Language:

english

File:

PDF, 1.74 MB

english, 2008

65

A novel series of histamine H4 receptor antagonists based on the pyrido[3,2-d]pyrimidine scaffold: Comparison of hERG binding and target residence time with PF-3893787

Andaloussi, Mounir, Lim, Herman D., van der Meer, Tiffany, Sijm, Maarten, Poulie, Chris B.M., de Esch, Iwan J.P., Leurs, Rob, Smits, Rogier A.

Journal:

Bioorganic & Medicinal Chemistry Letters

Year:

2013

Language:

english

File:

PDF, 3.40 MB

english, 2013

66

Synthesis and QSAR of Quinazoline Sulfonamides As Highly Potent Human Histamine H 4 Receptor Inverse Agonists

Smits, Rogier A., Adami, Maristella, Istyastono, Enade P., Zuiderveld, Obbe P., van Dam, Cindy M. E., de Kanter, Frans J. J., Jongejan, Aldo, Coruzzi, Gabriella, Leurs, Rob, de Esch, Iwan J. P.

Journal:

Journal of Medicinal Chemistry

Year:

2010

Language:

english

File:

PDF, 1.49 MB

english, 2010

67

Discovery of S -(2-Guanidylethyl)-isothiourea (VUF 8430) as a Potent Nonimidazole Histamine H 4 Receptor Agonist

Lim, Herman D., Smits, Rogier A., Bakker, Remko A., van Dam, Cindy M. E., de Esch, Iwan J. P., Leurs, Rob

Journal:

Journal of Medicinal Chemistry

Year:

2006

Language:

english

File:

PDF, 44 KB

english, 2006

68

Assembly of a π–π stack of ligands in the binding site of an acetylcholine-binding protein

Stornaiuolo, Mariano, De Kloe, Gerdien E., Rucktooa, Prakash, Fish, Alexander, van Elk, René, Edink, Ewald S., Bertrand, Daniel, Smit, August B., de Esch, Iwan J. P., Sixma, Titia K.

Journal:

Nature Communications

Year:

2013

Language:

english

File:

PDF, 1.85 MB

english, 2013

69

Molecular Determinants of Ligand Binding Modes in the Histamine H 4 Receptor: Linking Ligand-Based Three-Dimensional Quantitative Structure–Activity Relationship (3D-QSAR) Models to in Silico Guided Receptor Mutagenesis Studies

Istyastono, Enade P., Nijmeijer, Saskia, Lim, Herman D., van de Stolpe, Andrea, Roumen, Luc, Kooistra, Albert J., Vischer, Henry F., de Esch, Iwan J. P., Leurs, Rob, de Graaf, Chris

Journal:

Journal of Medicinal Chemistry

Year:

2011

Language:

english

File:

PDF, 2.40 MB

english, 2011

70

Structure-Activity Relationships of Quinoxaline-Based 5-HT 3 A and 5-HT 3 AB Receptor-Selective Ligands

Thompson, Andrew J., Verheij, Mark H. P., van Muijlwijk-Koezen, Jacqueline E., Lummis, Sarah C. R., Leurs, Rob, de Esch, Iwan J. P.

Journal:

Year:

2013

Language:

english

File:

PDF, 636 KB

english, 2013

71

Regiochemistry of the Condensation of 2-Aroyl-cyclohexanones and 2-Cyanoacetamide: 13 C-Labeling Studies and Semiempirical MO Calculations

van Linden, Oscar P. J., Wijtmans, Maikel, Roumen, Luc, Rotteveel, Lonneke, Leurs, Rob, de Esch, Iwan. J. P.

Journal:

Journal of Organic Chemistry

Year:

2012

Language:

english

File:

PDF, 1.78 MB

english, 2012

72

Discovery of Quinazolines as Histamine H 4 Receptor Inverse Agonists Using a Scaffold Hopping Approach

Smits, Rogier A., de Esch, Iwan J. P., Zuiderveld, Obbe P., Broeker, Joachim, Sansuk, Kamonchanok, Guaita, Elena, Coruzzi, Gabriella, Adami, Maristella, Haaksma, Eric, Leurs, Rob

Journal:

Journal of Medicinal Chemistry

Year:

2008

Language:

english

File:

PDF, 651 KB

english, 2008

73

Use of Acetylcholine Binding Protein in the Search for Novel α7 Nicotinic Receptor Ligands. In Silico Docking, Pharmacological Screening, and X-ray Analysis †

Ulens, Chris, Akdemir, Atilla, Jongejan, Aldo, van Elk, Rene, Bertrand, Sonia, Perrakis, Anastassis, Leurs, Rob, Smit, August B., Sixma, Titia K., Bertrand, Daniel, de Esch, Iwan J. P.

Journal:

Journal of Medicinal Chemistry

Year:

2009

Language:

english

File:

PDF, 1.28 MB

english, 2009

74

Effects of Histamine H4 Receptor Ligands in a Mouse Model of Gastric Ulceration

Adami, Maristella, Pozzoli, Cristina, Menozzi, Alessandro, Bertini, Simone, Passeri, Benedetta, Cantoni, Anna Maria, Smits, Rogier, de Esch, Iwan, Leurs, Rob, Coruzzi, Gabriella

Journal:

Year:

2012

Language:

english

File:

PDF, 620 KB

english, 2012

75

Characterization of the Binding Site of the Histamine H 3 Receptor. 1. Various Approaches to the Synthesis of 2-(1 H -Imidazol-4-yl)cyclopropylamine and Histaminergic Activity of (1 R ,2 R )- and (1 S ,2 S )-2-(1 H -Imidazol-4-yl)- cyclopropylamine

De Esch, Iwan J. P., Vollinga, Roeland C., Goubitz, Kees, Schenk, Henk, Appelberg, Ulf, Hacksell, Uli, Lemstra, Sylvia, Zuiderveld, Obbe P., Hoffmann, Marcel, Leurs, Rob, Menge, Wiro M. P. B., Timmerm

Journal:

Journal of Medicinal Chemistry

Year:

1999

Language:

english

File:

PDF, 178 KB

english, 1999

76

Synthesis and Structure−Activity Relationships of Conformationally Constrained Histamine H 3 Receptor Agonists

Kitbunnadaj, Ruengwit, Zuiderveld, Obbe P., De Esch, Iwan J. P., Vollinga, Roeland C., Bakker, Remko, Lutz, Martin, Spek, Anthony L., Cavoy, Emile, Deltent, Marie-France, Menge, Wiro M. P. B., Timmerm

Journal:

Journal of Medicinal Chemistry

Year:

2003

Language:

english

File:

PDF, 212 KB

english, 2003

77

A Chemical Switch for the Modulation of the Functional Activity of Higher Homologues of Histamine on the Human Histamine H 3 Receptor: Effect of Various Substitutions at the Primary Amino Function

Govoni, Marinella, Lim, Herman D., El-Atmioui, Dris, Menge, Wiro M. P. B., Timmerman, Henk, Bakker, Remko A., Leurs, Rob, De Esch, Iwan J. P.

Journal:

Journal of Medicinal Chemistry

Year:

2006

Language:

english

File:

PDF, 132 KB

english, 2006

78

Synthesis and Structure−Activity Relationship of the First Nonpeptidergic Inverse Agonists for the Human Cytomegalovirus Encoded Chemokine Receptor US28

Hulshof, Janneke W., Casarosa, Paola, Menge, Wiro M. P. B., Kuusisto, Leena M. S., van der Goot, Henk, Smit, Martine J., de Esch, Iwan J. P., Leurs, Rob

Journal:

Journal of Medicinal Chemistry

Year:

2005

Language:

english

File:

PDF, 195 KB

english, 2005

79

Interaction Kinetic and Structural Dynamic Analysis of Ligand Binding to Acetylcholine-Binding Protein

Geitmann, Matthis, Retra, Kim, de Kloe, Gerdien E., Homan, Evert, Smit, August B., de Esch, Iwan J. P., Danielson, U. Helena

Journal:

Year:

2010

Language:

english

File:

PDF, 4.59 MB

english, 2010

80

Fragment Based Design of New H 4 Receptor−Ligands with Anti-inflammatory Properties in Vivo

Smits, Rogier A., Lim, Herman D., Hanzer, Agnes, Zuiderveld, Obbe P., Guaita, Elena, Adami, Maristella, Coruzzi, Gabriella, Leurs, Rob, de Esch, Iwan J. P.

Journal:

Journal of Medicinal Chemistry

Year:

2008

Language:

english

File:

PDF, 455 KB

english, 2008

81

Online parallel fragment screening and rapid hit exploration for nicotinic acetylcholine receptors

de Kloe, Gerdien E., Kool, Jeroen, van Elk, Rene, van Muijlwijk-Koezen, Jacqueline E., Smit, August B., Lingeman, Henk, Irth, Hubertus, Niessen, Wilfried M. A., de Esch, Iwan J. P.

Journal:

Year:

2011

Language:

english

File:

PDF, 431 KB

english, 2011

82

Back Cover: Structure-Activity Relationships of Quinoxaline-Based 5-HT 3 A and 5-HT 3 AB Receptor-Selective Ligands (ChemMedChem 6/2013)

Thompson, Andrew J., Verheij, Mark H. P., van Muijlwijk-Koezen, Jacqueline E., Lummis, Sarah C. R., Leurs, Rob, de Esch, Iwan J. P.

Journal:

Year:

2013

File:

PDF, 1.04 MB

2013

83

Several down, a few to go: histamine H 3 receptor ligands making the final push towards the market?

Kuhne, Sebastiaan, Wijtmans, Maikel, Lim, Herman D, Leurs, Rob, de Esch, Iwan JP

Journal:

Expert Opinion on Investigational Drugs

Year:

2011

Language:

english

File:

PDF, 630 KB

english, 2011

84

Histamine H 3 receptor ligands break ground in a remarkable plethora of therapeutic areas

Wijtmans, Maikel, Leurs, Rob, Esch, Iwan de

Journal:

Expert Opinion on Investigational Drugs

Year:

2007

Language:

english

File:

PDF, 390 KB

english, 2007

85

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

Schultes, Sabine, Kooistra, Albert J., Vischer, Henry F., Nijmeijer, Saskia, Haaksma, Eric E. J., Leurs, Rob, de Esch, Iwan J. P., de Graaf, Chris

Journal:

Journal of Chemical Information and Modeling

Year:

2015

Language:

english

File:

PDF, 2.48 MB

english, 2015

86

Structure-based virtual screening for fragment-like ligands of the G protein-coupled histamine H 4 receptor

Istyastono, Enade P., Kooistra, Albert J., Vischer, Henry F., Kuijer, Martien, Roumen, Luc, Nijmeijer, Saskia, Smits, Rogier A., de Esch, Iwan J. P., Leurs, Rob, de Graaf, Chris

Journal:

Year:

2015

Language:

english

File:

PDF, 4.99 MB

english, 2015

87

Structure-Based Prediction of G-Protein-Coupled Receptor Ligand Function: A β-Adrenoceptor Case Study

Kooistra, Albert J., Leurs, Rob, de Esch, Iwan J. P., de Graaf, Chris

Journal:

Journal of Chemical Information and Modeling

Year:

2015

Language:

english

File:

PDF, 6.93 MB

english, 2015

88

N -Substituted Piperidinyl Alkyl Imidazoles: Discovery of Methimepip as a Potent and Selective Histamine H 3 Receptor Agonist

Kitbunnadaj, Ruengwit, Hashimoto, Takeshi, Poli, Enzo, Zuiderveld, Obbe P., Menozzi, Alessandro, Hidaka, Ryoko, de Esch, Iwan J. P., Bakker, Remko A., Menge, Wiro M. P. B., Yamatodani, Atsushi, Coruzz

Journal:

Journal of Medicinal Chemistry

Year:

2005

Language:

english

File:

PDF, 154 KB

english, 2005

89

In Silico Veritas: The Pitfalls and Challenges of Predicting GPCR-Ligand Interactions

Roumen, Luc, Sanders, Marijn P.A., Vroling, Bas, De Esch, Iwan J.P., De Vlieg, Jacob, Leurs, Rob, Klomp, Jan P.G., Nabuurs, Sander B., De Graaf, Chris

Journal:

Pharmaceuticals

Year:

2011

Language:

english

File:

PDF, 2.09 MB

english, 2011

90

Sex- and Histamine-Dependent Long-Term Cognitive Effects of Methamphetamine Exposure

Acevedo, Summer F, de Esch, Iwan J P, Raber, Jacob

Journal:

Neuropsychopharmacology

Year:

2007

Language:

english

File:

PDF, 266 KB

english, 2007

91

A fluorescent approach for identifying P2X1 ligands

Ruepp, Marc-David, Brozik, James A., de Esch, Iwan J.P., Farndale, Richard W., Murrell-Lagnado, Ruth D., Thompson, Andrew J.

Journal:

Neuropharmacology

Year:

2015

Language:

english

File:

PDF, 1.30 MB

english, 2015

92

The binding characteristics and orientation of a novel radioligand with distinct properties at 5-HT3A and 5-HT3AB receptors

Thompson, Andrew J., Verheij, Mark H.P., Verbeek, Joost, Windhorst, Albert D., de Esch, Iwan J.P., Lummis, Sarah C.R.

Journal:

Neuropharmacology

Year:

2014

Language:

english

File:

PDF, 2.79 MB

english, 2014

93

KLIFS: a structural kinase-ligand interaction database

Kooistra, Albert J., Kanev, Georgi K., van Linden, Oscar P.J., Leurs, Rob, de Esch, Iwan J.P., de Graaf, Chris

Journal:

Nucleic Acids Research

Year:

2016

Language:

english

File:

PDF, 3.98 MB

english, 2016

94

PDEStrIAn: A phosphodiesterase structure and ligand interaction annotated database as a tool for structure-based drug design

Jansen, Chimed, Kooistra, Albert J., Kanev, Georgi K., Leurs, Rob, De Esch, Iwan J. P., de Graaf, Chris

Journal:

Journal of Medicinal Chemistry

Year:

2016

Language:

english

File:

PDF, 17.40 MB

english, 2016

95

Synthesis and evaluation of analogs of the phenylpyridazinone NPD-001 as potent trypanosomal TbrPDEB1 phosphodiesterase inhibitors and in vitro trypanocidals

Veerman, Johan, van den Bergh, Toine, Orrling, Kristina M., Jansen, Chimed, Cos, Paul, Maes, Louis, Chatelain, Eric, Ioset, Jean-Robert, Edink, Ewald E., Tenor, Hermann, Seebeck, Thomas, de Esch, Iwan

Journal:

Bioorganic & Medicinal Chemistry

Year:

2016

Language:

english

File:

PDF, 2.02 MB

english, 2016

96

[Pharmacochemistry Library] The Histamine H3 Receptor - A Target for New Drugs Volume 30 || Molecular modelling studies of histamine H3 receptor ligands

De Esch, Iwan J.P.

Year:

1998

Language:

english

File:

PDF, 958 KB

english, 1998

97

Molecular interaction fingerprint approaches for GPCR drug discovery

Vass, Márton, Kooistra, Albert J, Ritschel, Tina, Leurs, Rob, de Esch, Iwan JP, de Graaf, Chris

Journal:

Current Opinion in Pharmacology

Year:

2016

Language:

english

File:

PDF, 2.40 MB

english, 2016

98

Identification of Ligand Binding Hot Spots of the Histamine H 1 Receptor Following Structure-Based Fragment Optimization

Kuhne, Sebastiaan, Kooistra, Albert J., Bosma, Reggie, Bortolato, Andrea, Wijtmans, Maikel, Vischer, Henry F., Mason, Jonathan S., de Graaf, Chris, De Esch, Iwan J. P., Leurs, Rob

Journal:

Journal of Medicinal Chemistry

Year:

2016

Language:

english

File:

PDF, 3.52 MB

english, 2016

99

Function-specific virtual screening for GPCR ligands using a combined scoring method

Kooistra, Albert J., Vischer, Henry F., McNaught-Flores, Daniel, Leurs, Rob, de Esch, Iwan J. P., de Graaf, Chris

Journal:

Scientific Reports

Year:

2016

Language:

english

File:

PDF, 12.23 MB

english, 2016

100

3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine

McGuire, Ross, Verhoeven, Stefan, Vass, Márton, Vriend, Gerrit, de Esch, Iwan J. P., Lusher, Scott J., Leurs, Rob, Ridder, Lars, Kooistra, Albert J., Ritschel, Tina, de Graaf, Chris

Journal:

Journal of Chemical Information and Modeling

Year:

2017

Language:

english

File:

PDF, 2.12 MB

english, 2017

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