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Research Output 1997 2019

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2019

A Photoswitchable Agonist for the Histamine H 3 Receptor, a Prototypic Family A G-Protein-Coupled Receptor

Hauwert, N. J., Mocking, T. A. M., Da Costa Pereira, D., Lion, K., Huppelschoten, Y., Vischer, H. F., De Esch, I. J. P., Wijtmans, M. & Leurs, R., 26 Mar 2019, In : Angewandte Chemie - International Edition. 58, 14, p. 4531-4535 5 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Histamine Agonists
G-Protein-Coupled Receptors
Histamine
Proteins
Chemical activation

Community assessment to advance computational prediction of cancer drug combinations in a pharmacogenomic screen

AstraZeneca-Sanger Drug Combination DREAM Consortium, 1 Dec 2019, In : Nature Communications. 10, 1, 2674.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Pharmacogenetics
Drug Combinations
drugs
cancer
predictions

Phenyldihydropyrazolones as Novel Lead Compounds Against Trypanosoma cruzi

Sijm, M., Siciliano De Araújo, J., Kunz, S., Schroeder, S., Edink, E., Orrling, K. M., Matheeussen, A., Van De Meer, T., Sadek, P., Custers, H., Cotillo, I., Martin, J. J., Siderius, M., Maes, L., Brown, D. G., De Nazaré Correia Soeiro, M., Sterk, G. J., De Esch, I. J. P. & Leurs, R., 10 Apr 2019, In : ACS Omega. 4, 4, p. 6585-6596 12 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Lead compounds
Phosphoric Diester Hydrolases
Pharmaceutical Preparations
Phosphodiesterase 4 Inhibitors
Enzyme inhibition

Screening of a PDE-focused library identifies imidazoles with in vitro and in vivo antischistosomal activity

Botros, S. S., William, S., Sabra, A. N. A., El-Lakkany, N. M., Seif el-Din, S. H., García-Rubia, A., Sebastián-Pérez, V., Blaazer, A. R., de Heuvel, E., Sijm, M., Zheng, Y., Salado, I. G., Munday, J. C., Maes, L., de Esch, I. J. P., Sterk, G. J., Augustyns, K., Leurs, R., Gil, C. & De Koning, H. P., Apr 2019, In : International Journal for Parasitology: Drugs and Drug Resistance. 9, p. 35-43 9 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Imidazoles
Eggs
Libraries
Praziquantel
Schistosoma mansoni

Structure-based exploration and pharmacological evaluation of N-substituted piperidin-4-yl-methanamine CXCR4 chemokine receptor antagonists

Adlere, I., Sun, S., Zarca, A., Roumen, L., Gozelle, M., Viciano Perpiñá, C., Caspar, B., Arimont, M., Bebelman, J. P., Briddon, S. J., Hoffmann, C., Hill, S. J., Smit, M. J., Vischer, H. F., Wijtmans, M., de Graaf, C., de Esch, I. J. P. & Leurs, R., 15 Jan 2019, In : European Journal of Medicinal Chemistry. 162, p. 631-649 19 p.

Research output: Contribution to JournalArticleAcademicpeer-review

CXCR4 Receptors
Quantitative Structure-Activity Relationship
Chemokine Receptors
Screening
Pharmacology
2018

Aminergic GPCR-Ligand Interactions: A Chemical and Structural Map of Receptor Mutation Data

Vass, M., Podlewska, S., De Esch, I. J. P., Bojarski, A. J., Leurs, R., Kooistra, A. J. & De Graaf, C., 17 Oct 2018, In : Journal of Medicinal Chemistry. 56 p.

Research output: Contribution to JournalArticleAcademicpeer-review

G-Protein-Coupled Receptors
Ligands
Mutation
Drug Discovery
Site-Directed Mutagenesis

Fragment-to-Lead Medicinal Chemistry Publications in 2017

Mortenson, P. N., Erlanson, D. A., De Esch, I. J. P., Jahnke, W. & Johnson, C. N., 21 Nov 2018, In : Journal of Medicinal Chemistry. p. 1-16 16 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Pharmaceutical Chemistry
Publications
Lead
Datasets

Photoswitching the Efficacy of a Small-Molecule Ligand for a Peptidergic GPCR: from Antagonism to Agonism

Gómez-Santacana, X., de Munnik, S. M., Vijayachandran, P., Da Costa Pereira, D., Bebelman, J. P. M., de Esch, I. J. P., Vischer, H. F., Wijtmans, M. & Leurs, R., 3 Sep 2018, In : Angewandte Chemie - International Edition. 57, 36, p. 11608-11612 5 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Ligands
Molecules
Chemical activation
Electrophysiology
Proteins

Synthesis and Characterization of a Bidirectional Photoswitchable Antagonist Toolbox for Real-Time GPCR Photopharmacology

Hauwert, N. J., Mocking, T. A. M., Da Costa Pereira, D., Kooistra, A. J., Wijnen, L. M., Vreeker, G. C. M., Verweij, E. W. E., De Boer, A. H., Smit, M. J., De Graaf, C., Vischer, H. F., De Esch, I. J. P., Wijtmans, M. & Leurs, R., 28 Mar 2018, In : Journal of the American Chemical Society. 140, 12, p. 4232-4243 12 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Histamine H3 Receptors
G-Protein-Coupled Receptors
Ligands
Proteins
Electrophysiology

Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity

Blaazer, A. R., Singh, A. K., De Heuvel, E., Edink, E., Orrling, K. M., Veerman, J. J. N., Van Den Bergh, T., Jansen, C., Balasubramaniam, E., Mooij, W. J., Custers, H., Sijm, M., Tagoe, D. N. A., Kalejaiye, T. D., Munday, J. C., Tenor, H., Matheeussen, A., Wijtmans, M., Siderius, M., De Graaf, C. & 7 othersMaes, L., De Koning, H. P., Bailey, D. S., Sterk, G. J., De Esch, I. J. P., Brown, D. G. & Leurs, R., 10 May 2018, In : Journal of Medicinal Chemistry. 61, 9, p. 3870-3888 19 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Phosphodiesterase Inhibitors
Phosphoric Diester Hydrolases
Parasites
African Trypanosomiasis
Trypanosoma brucei brucei

When fragments link: a bibliometric perspective on the development of fragment-based drug discovery

Romasanta, A. K. S., van der Sijde, P., Hellsten, I., Hubbard, R. E., Keseru, G. M., van Muijlwijk-Koezen, J. & de Esch, I. J. P., Sep 2018, In : Drug Discovery Today. 23, 9, p. 1596-1609

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Bibliometrics
Drug Discovery
Authorship
Pharmaceutical Chemistry
Physics
2017

3D-e-Chem: Structural Cheminformatics Workflows for Computer-Aided Drug Discovery

Kooistra, A. J., Vass, M., Mcguire, R., Leurs, R., deEsch, I. J. P., Vriend, G., Verhoeven, S. & deGraaf, C., 1 Jan 2017, (Accepted/In press) In : ChemMedChem. 13, 6, p. 614-626

Research output: Contribution to JournalArticleAcademicpeer-review

Workflow
Drug Discovery
Ligands
Computer-Aided Design
Proteins

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

McGuire, R., Verhoeven, S., Vass, M., Vriend, G., De Esch, I. J. P., Lusher, S. J., Leurs, R., Ridder, L., Kooistra, A. J., Ritschel, T. & de Graaf, C., 27 Feb 2017, In : Journal of Chemical Information and Modeling. 57, 2, p. 115-121 7 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Ligands
workflow
infrastructure
Proteins
interaction
2016

4,6-diphenylpyridines as promising novel anti-influenza agents targeting the PA-PB1 protein-protein interaction: structure-activity relationships.

Trist, I. M., Nannetti, G., Tintori, C., Fallacara, A. L., Deodato, D., Mercorrelli, B., Palu, G., Wijtmans, M., Gospodova, T., Edink, E. S., Verheij, M. H. P., de Esch, I. J. P., Viteva, L., Loregian, A. & Botta, M., 2016, In : Journal of Medicinal Chemistry. 59, 6, p. 2688-2703

Research output: Contribution to JournalArticleAcademicpeer-review

Structure-Activity Relationship
Human Influenza
Antiviral Agents
Proteins
Pyridines

Educating the science–business professional

Retra, K., van Hoorn, P., van Gogh, A. T. M., Maas, J. N., Rozendal, I., Dekker, J. P., de Esch, I. J. P., Bossink, B. A. G. & van der Sijde, P. C., 2016, In : Industry & Higher Education. 30, 4, p. 302-309

Research output: Contribution to JournalArticleAcademicpeer-review

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

Kooistra, A. J., Vischer, H. F., McNaught-Flores, D., Leurs, R., de Esch, I. J. P. & de Graaf, C., 2016, In : Scientific Reports. 2016, 6, 28288.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
G-Protein-Coupled Receptors
Screening
Ligands
Molecular interactions
Histamine

Identification of ligand binding hot spots of the histamine H1 receptor following structure-based fragment optimization.

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. & Leurs, R., 2016, In : Journal of Medicinal Chemistry. 59, 19, p. 9047-9061

Research output: Contribution to JournalArticleAcademicpeer-review

KLIFS: a structural kinase-ligand interaction database.

Kooistra, A. J., Kanev, G. K., van Linden, O. P. J., Leurs, R., de Esch, I. J. P. & de Graaf, C., 2016, In : Nucleic Acids Research. 44, D1, p. D365-D371

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Phosphotransferases
Databases
Ligands
Dermatoglyphics
Protein Kinases

Molecular interaction fingerprints approaches for GPCR drug discovery.

Vass, M., Kooistra, A. J., Ritschel, T., Leurs, R., de Esch, I. J. P. & de Graaf, C., 2016, In : Current Opinion in Pharmacology. 30, p. 59-68

Research output: Contribution to JournalArticleAcademicpeer-review

Dermatoglyphics
Drug Discovery
G-Protein-Coupled Receptors
Ligands
Polypharmacology

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

Jansen, C. J. W., Kooistra, A. J., Kanev, G. K., Leurs, R., de Esch, I. J. P. & de Graaf, C., 2016, In : Journal of Medicinal Chemistry. 59, 15, p. 7029-7065

Research output: Contribution to JournalArticleAcademicpeer-review

Drug Design
Phosphoric Diester Hydrolases
Databases
Ligands
Dermatoglyphics

Surface plasmon resonance biosensor assay for the analysis of small-molecule inhibitor binding to human and parasitic phosphodiesterases.

Siderius, M. H., Shanmugham, A., England, P., van der Meer, T. K., Bebelman, J. P., Blaazer, A. R., de Esch, I. J. P. & Leurs, R., 2016, In : Analytical Biochemistry. 503, p. 41-49

Research output: Contribution to JournalArticleAcademicpeer-review

Surface Plasmon Resonance
Phosphoric Diester Hydrolases
Surface plasmon resonance
Biosensing Techniques
Biosensors

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

Veerman, J., van den Bergh, T., Orrling, K. M., Jansen, C. J. W., Cos, P., Maes, L., Chatelain, E., Ioset, J. R., Edink, E. S. E., Tenor, H., Seebeck, T., de Esch, I. J. P., Leurs, R. & Sterk, G. J., 2016, In : Bioorganic and Medicinal Chemistry. 24, 7, p. 1573-1581

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
African Trypanosomiasis
Phosphodiesterase Inhibitors
Parasites
Trypanosoma brucei brucei
Phosphoric Diester Hydrolases
2015

A fluorescent approach for identifying P2X1 ligands

Ruepp, M-D., Brozik, J. A., de Esch, I. J. P., Farndale, R. W., Murrell-Lagnado, R. D. & Thompson, A. J., Nov 2015, In : Neuropharmacology. 98, p. 13-21 9 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Purinergic P2X1 Receptors
Adenosine Triphosphate
Ligands
Coloring Agents
Purinergic P2Y Receptors

Combinatorial consensus scoring for ligand-based virtual fragment screening: A comparative case study for serotonin 5-HT3A, histamine H1, and Histamine H4 receptors

Schultes, S., Kooistra, A. J., Vischer, H. F., Nijmeijer, S., Haaksma, E. E. J., Leurs, R., De Esch, I. J. P. & de Graaf, C., 26 May 2015, In : Journal of Chemical Information and Modeling. 55, 5, p. 1030-44 15 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Histamine H1 Receptors
Histamine
Serotonin
Screening
Fusion reactions

EPHA4 is overexpressed but not functionally active in Sezary syndrome

Hameetman, L., van der Fits, L., Zoutman, W. H., Out-Luiting, J. J., Siegal, G., de Esch, I. J. P., Vermeer, M. H. & Tensen, C. P., 2015, In : Oncotarget. 6, 31, p. 31868-31876

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Sezary Syndrome
Phosphotransferases
Phosphorylation
Phospho-Specific Antibodies
T-Lymphocytes

Exploring the cxcr3 chemokine receptor with small-molecule antagonists and agonists

Wijtmans, M., Scholten, D., Mooij, W., Smit, M. J., De Esch, I. J. P., de Graaf, C. & Leurs, R., 2015, In : Topics in Medicinal Chemistry. 14, p. 119-185 68 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Chemokine Receptors
Ligands
Chemokines
Mutagenesis
CXCR Receptors

Fragment-based screening in tandem with phenotypic screening provides novel antiparasitic hits

Blaazer, A. R., Orrling, K. M., Shanmugham, A., Jansen, C., Maes, L., Edink, E., Sterk, G. J., Siderius, M., England, P., Bailey, D., de Esch, I. J. P. & Leurs, R., Jan 2015, In : Journal of Biomolecular Screening. 20, 1, p. 131-140 10 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Antiparasitic Agents
African Trypanosomiasis
Screening
Trypanosoma brucei brucei
Workflow

Pharmacological characterization of [3H]VUF11211, a novel radiolabeled small-molecule inverse agonist for the chemokine receptor CXCR3

Scholten, D. J., Wijtmans, M., van Senten, J. R., Custers, H., Stunnenberg, A., de Esch, I. J. P., Smit, M. J. & Leurs, R., Apr 2015, In : Molecular Pharmacology. 87, 4, p. 639-48 10 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Chemokine Receptors
Pharmacology
Ligands
CXC Chemokines
5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)-N-ethylnicotinamide

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

Kooistra, A. J., Leurs, R., De Esch, I. J. P. & de Graaf, C., 26 May 2015, In : Journal of Chemical Information and Modeling. 55, 5, p. 1045-61 17 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
G-Protein-Coupled Receptors
Adrenergic Receptors
Dermatoglyphics
Ligands
Proteins

Structure-based virtual screening for fragment-like ligands of the G protein-coupled histamine H4 receptor

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. & de Graaf, C., 1 Jun 2015, In : MedChemComm. 6, 6, p. 1003-1017 15 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Histamine Receptors
GTP-Binding Proteins
Histamine
Screening
Ligands

The Soluble Periplasmic Domains of Escherichia coli Cell Division Proteins FtsQ/FtsB/FtsL Form a Trimeric Complex with Submicromolar Affinity.

Glas, M., van den Berg van Saparoea, H. B., Mclaughlin, S. H., Roseboom, W., Liu, F., Koningstein, G. M., Fish, A., den Blaauwen, T., Heck, A. J., de Jong, L. D., Bitter, W., de Esch, I. J. P. & Luirink, S., 2015, In : Journal of Biological Chemistry. 290, 35, p. 21498-21509

Research output: Contribution to JournalArticleAcademicpeer-review

Cell Division
Escherichia coli
Cells
Proteins
Membranes
2014

Identification of Overlapping, but Differential Binding Sites for the High-affinity CXCR3 antagonists NBI-74330 and VUF11211

Scholten, D. J., Roumen, L., Wijtmans, M., Verkade-Vreeker, M. C., Custers, H., Lai, M., de Hooge, D., Canals, M., de Esch, I. J. P., Smit, M. J., de Graaf, C. & Leurs, R., 2014, In : Molecular Pharmacology. 85, 1, p. 116-126

Research output: Contribution to JournalArticleAcademicpeer-review

Binding Sites
Computer Simulation
CXCR Receptors
CXCR3 Receptors
Ligands

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

Thompson, A. J., Verheij, M. H. P., Verbeek, J., Windhorst, A. D., de Esch, I. J. P. & Lummis, S. C. R., Nov 2014, In : Neuropharmacology. 86, p. 378-388 11 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Receptors, Serotonin, 5-HT3
Ligands
ginkgolide B
Cysteine Loop Ligand-Gated Ion Channel Receptors
Serotonin 5-HT3 Receptor Agonists
2013

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, M., Lim, H. D., van der Meer, T. K., Sijm, M., Poulie, C. B., de Esch, I. J. P., Leurs, R. & Smits, R. A., 2013, In : Bioorganic and Medicinal Chemistry Letters. 2013, 23, p. 2663-2670

Research output: Contribution to JournalArticleAcademicpeer-review

Quinazolines
Lead compounds
Histamine Receptors
Scaffolds
Histamine

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

Stornaiuolo, M., de Kloe, G. E., Rucktooa, P., Fish, A., van Elk, R., Edink, E. S., Bertrand, D., Smit, A. B., de Esch, I. J. P. & Sixma, T. K., 2013, In : Nature Communications. 4, p. 1875 1875.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
acetylcholine
Acetylcholine
Carrier Proteins
assembly
Binding Sites

A structural chemogenomics analysis of aminergic GPCRs: lessons for histamine receptor ligand design

Kooistra, A. J., Kuhne, S., de Esch, I. J. P., Leurs, R. & de Graaf, C., 2013, In : British Journal of Pharmacology. 2013, 170, p. 101-126

Research output: Contribution to JournalArticleAcademicpeer-review

Histamine Receptors
G-Protein-Coupled Receptors
Ligands
Binding Sites
Protein Sequence Analysis

Bispyrimidines as potent histamine H4 receptor ligands: delineation of structure activity relationships and detailed H4 receptor binding mode

Engelhardt, H., Schultes, S., de Graaf, C., Nijmeijer, S., Vischer, H. F., Zuiderveld, O. B., Dobler, J., Stachurski, K., Mayer, M., Arnhof, H., Scharn, D., Haaksma, E. J. J., de Esch, I. J. P. & Leurs, R., 2013, In : Journal of Medicinal Chemistry. 2013, 56, p. 4264-4276

Research output: Contribution to JournalArticleAcademicpeer-review

Histamine Receptors
Structure-Activity Relationship
Histamine
Ligands

Combining quantum mechanical ligand conformation analys is and protein modeling to elucidate GPCR–ligand binding modes

Schultes, S., Engelhardt, H., Roumen, L., Zuiderveld, O. P., Haaksma, E. J. J., de Esch, I. J. P., Leurs, R. & de Graaf, C., 2013, In : ChemMedChem. 8, 1, p. 49-53

Research output: Contribution to JournalArticleAcademicpeer-review

Design and pharmacological characterization of VUF14480, a covalent partial agonist that interacts with cysteine 98 of the human histamine H4 receptor

Nijmeijer, S., Engelhardt, H., Schultes, S., van de Stolpe, A., Lusink, V., de Graaf, C., Wijtmans, M., Haaksma, E. E., de Esch, I. J. P., Stachurski, K., Vischer, H. F. & Leurs, R., 2013, In : British Journal of Pharmacology. 2013, 170, p. 89-100

Research output: Contribution to JournalArticleAcademicpeer-review

Histamine
Cysteine
Pharmacology
human HRH4 protein
4-(4-methylpiperazin-1-yl)-6-phenyl-2-vinylpyrimidine

Discovery of novel Trypanosoma brucei phosphodiesterase B1 inhibitors by virtual screening against the unliganded TbrPDEB1 crystal structure

Jansen, C., Wang, H., Kooistra, A. J., de Graaf, C., Orrling, K. M., Tenor, H., Seebeck, T., de Esch, I. J. P., Ke, H. & Leurs, R., 2013, In : Journal of Medicinal Chemistry. 2013, 56, p. 2087-2096

Research output: Contribution to JournalArticleAcademicpeer-review

Trypanosoma brucei brucei
Phosphodiesterase Inhibitors
Cyclic Nucleotides
Phosphoric Diester Hydrolases
Computer Simulation

From Heptahelical Bundle to Hits from the Haystack: Structure-Based Virtual Screening for GPCR Ligands

Kooistra, A. J., Roumen, L., Leurs, R., de Esch, I. J. P. & de Graaf, C., 2013, In : Methods in Enzymology. 522, p. 279-336

Research output: Contribution to JournalArticleAcademicpeer-review

G-Protein-Coupled Receptors
Screening
Ligands
Structural Models
Crystal structure

KLIFS: a knowledge-based structural database to navigate kinase-ligand interaction space

van Linden, O. P. J., Kooistra, A. J., Leurs, R., de Esch, I. J. P. & de Graaf, C., 2013, In : Journal of Medicinal Chemistry. 57, 2, p. 249-277 29 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Dermatoglyphics
Phosphotransferases
Databases
Ligands
Designer Drugs

Small and colorful stones make beautiful mosaics: Fragment-Based Chemogenomics

de Graaf, C., Vischer, H. F., de Kloe, G. E., Kooistra, A. J., Nijmeijer, S., Kuijer, M., Verheij, M. H. P., England, P., van Muijlwijk-Koezen, J. E., Leurs, R. & de Esch, I. J. P., 2013, In : Drug Discovery Today. 2013, 18, p. 323-330

Research output: Contribution to JournalArticleAcademicpeer-review

G-Protein-Coupled Receptors
Protein Binding
Color
Binding Sites
Proteins
2012

A medicinal chemistry perspective on melting point: matched molecular pair analysis of the effects of simple descriptors on the melting point of drug-like compounds

Schultes, S., de Graaf, C., Berger, H., Mayer, M., Steffen, A., Haaksma, E. J. J., de Esch, I. J. P., Leurs, R. & Krämer, O., 2012, In : MedChemComm. 3, p. 584-591

Research output: Contribution to JournalArticleAcademicpeer-review

Matched-Pair Analysis
Pharmaceutical Chemistry
Transition Temperature
Freezing
Melting point

A Prospective Cross-Screening Study on G Protein-Coupled Receptors: Lessons Learned in Virtual Compound Library Design

Sanders, M. P. A., Roumen, L., van der Horst, E., Lane, J. R., Vischer, H. F., van Offenbeek, J., de Vries, H., Verhoeven, S., Show, K. Y., Verkaar, F., Beukers, M. W., McGuire, R., Leurs, R., IJzerman, A. P., de Vlieg, J., de Esch, I. J. P., Zaman, G. J., Klomp, J. P. G., Bender, A. & de Graaf, C., 2012, In : Journal of Medicinal Chemistry. 8, p. 455-464

Research output: Contribution to JournalArticleAcademicpeer-review

CCR10 Receptors
Digital Libraries
G-Protein-Coupled Receptors
Adenosine
Ligands

C(X)CR in silico: Computer-aided prediction of chemokine receptor-ligand interactions

Roumen, L., Scholten, D. J., de Kruijf, P., de Esch, I. J. P., Leurs, R. & de Graaf, C., 2012, In : Drug Discovery Today. 9, p. e281-e291

Research output: Contribution to JournalArticleAcademicpeer-review

Chemokine Receptors
Computer Simulation
Ligands
Structural Models
Crowns

Catechol pyrazolinones as trypanocidals: fragment-based design, synthesis, and pharmacological evaluation of nanomolar inhibitors of trypanosomal phosphodiesterase b1

Orrling, K. M., Jansen, C. J. W., Vu, X. L., Balmer, V., Bregy, P., Shanmugham, A., England, P., Bailey, D., Cos, P., Maes, L., Adams, E., van den Bogaart, E., Chatelain, E., Ioset, J. R., van de Stolpe, A., Zorg, S., Veerman, J., Seebeck, T., Sterk, G. J., de Esch, I. J. P. & 1 othersLeurs, R., 2012, In : Journal of Medicinal Chemistry. 55, p. 8745-8756

Research output: Contribution to JournalArticleAcademicpeer-review

African Trypanosomiasis
Phosphodiesterase Inhibitors
Parasites
Pharmacology
Trypanosoma brucei brucei

Chemical subtleties in small-molecule modulation of peptide receptor function: the case of CXCR3 bisaryl-type ligands

Wijtmans, M., Scholten, D. J., Roumen, L., Canals, M., Custers, H., Glas, M., Vreeker, M., de Graaf, C., Smit, M. J., de Esch, I. J. P. & Leurs, R., 2012, In : Journal of Medicinal Chemistry. 55, p. 10572-10583

Research output: Contribution to JournalArticleAcademicpeer-review

Peptide Receptors
Chemokine Receptors
Ligands
Halogens
Structure-Activity Relationship

Design, Synthesis, and Structure-Activity Relationships of Highly Potent 5-HT(3) Receptor Ligands

Verheij, M. H. P., Thompson, A. J., van Muijlwijk-Koezen, J. E., Lumnis, S. C. R., Leurs, R. & de Esch, I. J. P., 2012, In : Journal of Medicinal Chemistry. 55, p. 8603-8614

Research output: Contribution to JournalArticleAcademicpeer-review

Detailed structure-activity relationship of indolecarboxamides as H(4) receptor ligands

Engelhardt, H., de Esch, I. J. P., Kuhn, D., Smits, R. A., Zuiderveld, O. P., Dobler, J., Mayer, M., Lips, S., Arnhof, H., Scharn, D., Haaksma, E. E. & Leurs, R., 2012, In : European Journal of Medicinal Chemistry. 54, p. 660-668

Research output: Contribution to JournalArticleAcademicpeer-review

Quantitative Structure-Activity Relationship
Structure-Activity Relationship
Scaffolds
Ligands
Derivatives