Combinatorial consensus scoring for ligand-based virtual fragment screening

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

Publikováno v: Journal of Chemical Information and Modeling, 55(5), 1030-44. American Chemical Society
Schultes, S, Kooistra, A J, Vischer, H F, Nijmeijer, S, Haaksma, E E J, Leurs, R, De Esch, I J P & 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, vol. 55, no. 5, pp. 1030-44 . https://doi.org/10.1021/ci500694c

In the current study we have evaluated the applicability of ligand-based virtual screening (LBVS) methods for the identification of small fragment-like biologically active molecules using different similarity descriptors and different consensus scori

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::611b3e6f59abc3b1adb5b49f05b77913
http://www.scopus.com/inward/record.url?scp=84930199617&partnerID=8YFLogxK

Bispyrimidines as Potent Histamine H4 Receptor Ligands: Delineation of Structure–Activity Relationships and Detailed H4 Receptor Binding Mode

Autor: Heribert Arnhof, Dirk Scharn, Julia Dobler, Katharina Stachurski, Obbe P. Zuiderveld, Henry F. Vischer, Eric E. J. Haaksma, Moriz Mayer, Saskia Nijmeijer, Sabine Schultes, Rob Leurs, Chris de Graaf, Iwan J. P. de Esch, Harald Engelhardt

Publikováno v: Journal of Medicinal Chemistry, 2013(56), 4264-4276. American Chemical Society
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, ' Bispyrimidines as potent histamine H4 receptor ligands: delineation of structure activity relationships and detailed H4 receptor binding mode ', Journal of Medicinal Chemistry, vol. 2013, no. 56, pp. 4264-4276 . https://doi.org/10.1021/jm301886t

The basic methylpiperazine moiety is considered a necessary substructure for high histamine H4 receptor (H4R) affinity. This moiety is however also the metabolic hot spot for various classes of H4R ligands (e.g., indolcarboxamides and pyrimidines). W

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::10f837a95333a3e534589588754b1af9
https://doi.org/10.1021/jm301886t

Mapping histamine H4receptor–ligand binding modes

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

Publikováno v: MedChemComm, 4(1), 193-204. Royal Society of Chemistry
Schultes, S, Nijmeijer, S, Engelhardt, H, Kooistra, A J, Vischer, H F, De Esch, I J P, Haaksma, E E J, Leurs, R & de Graaf, C 2012, ' Mapping histamine H4 receptor-ligand binding modes ', MedChemComm, vol. 4, no. 1, pp. 193-204 . https://doi.org/10.1039/c2md20212c

The increasing number of G protein-coupled receptor (GPCR) crystal structures offers new opportunities for histamine receptor homology modeling. However, computational prediction of ligand binding modes in GPCRs such as the histamine H4 receptor (H4R

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9100a796a36308c9f9c2e7b8cf144add
https://doi.org/10.1039/c2md20212c

Phenylalanine 169 in the Second Extracellular Loop of the Human Histamine H4 Receptor Is Responsible for the Difference in Agonist Binding between Human and Mouse H4 Receptors

Autor: Herman D. Lim, Rob Leurs, Aldo Jongejan, Eric E. J. Haaksma, Iwan J. P. de Esch, Remko A. Bakker

Publikováno v: Journal of Pharmacology and Experimental Therapeutics. 327:88-96

Using the natural variation in histamine H(4) receptor protein sequence, we tried to identify amino acids involved in the binding of H(4) receptor agonists. To this end, we constructed a variety of chimeric human-mouse H(4) receptor proteins to local

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::81929d1c761873b70e100fe92dcee819
https://doi.org/10.1124/jpet.108.140343

Heterocyclic thrombin inhibitors. Part 1: design and synthesis of amidino-phenoxy quinoline derivatives

Autor: Uwe Ries, Herbert Nar, Wolfgang Wienen, Henning Priepke, Eric E. J. Haaksma, Jean Marie Stassen, Norbert Hauel

Publikováno v: Ries, U J, Priepke, H W, Hauel, N H, Haaksma, E J J, Stassen, J M, Wienen, W & Nar, H 2003, ' Heterocyclic thrombin inhibitors. Part 1: design and synthesis of amidino-phenoxy quinoline derivatives ', Bioorganic and Medicinal Chemistry Letters, vol. 13, no. 14, pp. 2291-5 . https://doi.org/10.1016/S0960-894X(03)00442-6
Bioorganic and Medicinal Chemistry Letters, 13(14), 2291-5. Elsevier Limited

Amidino-phenoxy quinoline derivatives represent a new class of potent thrombin inhibitors with good selectivity and remarkably low molecular weight ( M W : 335–391). X-ray analyses of thrombin-bound inhibitors revealed that enzyme inhibition is mai

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7373e16633c6d1d3998838a3692b73dd
https://doi.org/10.1016/s0960-894x(03)00442-6