de Graaf C - Search Results

1

Synthesis, biological evaluation, and automated docking of constrained analogues of the opioid peptide H-Dmt-D-Ala-Phe-Gly-NH₂ using the 4- or 5-methyl substituted 4-amino-1,2,4,5-tetrahydro-2-benzazepin-3-one scaffold.

De Wachter R, de Graaf C, Keresztes A, Vandormael B, Ballet S, Tóth G, Rognan D, Tourwé D. De Wachter R, et al. Among authors: de graaf c. J Med Chem. 2011 Oct 13;54(19):6538-47. doi: 10.1021/jm2003574. Epub 2011 Sep 14. J Med Chem. 2011. PMID: 21870874

2

Binding mode prediction of cytochrome p450 and thymidine kinase protein-ligand complexes by consideration of water and rescoring in automated docking.

de Graaf C, Pospisil P, Pos W, Folkers G, Vermeulen NP. de Graaf C, et al. J Med Chem. 2005 Apr 7;48(7):2308-18. doi: 10.1021/jm049650u. J Med Chem. 2005. PMID: 15801824 Free article.

3

Cytochrome p450 in silico: an integrative modeling approach.

de Graaf C, Vermeulen NP, Feenstra KA. de Graaf C, et al. J Med Chem. 2005 Apr 21;48(8):2725-55. doi: 10.1021/jm040180d. J Med Chem. 2005. PMID: 15828810 Review. No abstract available.

4

Metabolic regio- and stereoselectivity of cytochrome P450 2D6 towards 3,4-methylenedioxy-N-alkylamphetamines: in silico predictions and experimental validation.

Keizers PH, de Graaf C, de Kanter FJ, Oostenbrink C, Feenstra KA, Commandeur JN, Vermeulen NP. Keizers PH, et al. Among authors: de kanter fj, de graaf c. J Med Chem. 2005 Sep 22;48(19):6117-27. doi: 10.1021/jm050338+. J Med Chem. 2005. PMID: 16162012

5

Catalytic site prediction and virtual screening of cytochrome P450 2D6 substrates by consideration of water and rescoring in automated docking.

de Graaf C, Oostenbrink C, Keizers PH, van der Wijst T, Jongejan A, Vermeulen NP. de Graaf C, et al. J Med Chem. 2006 Apr 20;49(8):2417-30. doi: 10.1021/jm0508538. J Med Chem. 2006. PMID: 16610785

6

Molecular modeling of the second extracellular loop of G-protein coupled receptors and its implication on structure-based virtual screening.

de Graaf C, Foata N, Engkvist O, Rognan D. de Graaf C, et al. Proteins. 2008 May 1;71(2):599-620. doi: 10.1002/prot.21724. Proteins. 2008. PMID: 17972285

7

Selective structure-based virtual screening for full and partial agonists of the beta2 adrenergic receptor.

de Graaf C, Rognan D. de Graaf C, et al. J Med Chem. 2008 Aug 28;51(16):4978-85. doi: 10.1021/jm800710x. Epub 2008 Aug 5. J Med Chem. 2008. PMID: 18680279

8

Increasing selectivity of CC chemokine receptor 8 antagonists by engineering nondesolvation related interactions with the intended and off-target binding sites.

Shamovsky I, de Graaf C, Alderin L, Bengtsson M, Bladh H, Börjesson L, Connolly S, Dyke HJ, van den Heuvel M, Johansson H, Josefsson BG, Kristoffersson A, Linnanen T, Lisius A, Männikkö R, Nordén B, Price S, Ripa L, Rognan D, Rosendahl A, Skrinjar M, Urbahns K. Shamovsky I, et al. Among authors: de graaf c. J Med Chem. 2009 Dec 10;52(23):7706-23. doi: 10.1021/jm900713y. J Med Chem. 2009. PMID: 19954248

9

Customizing G Protein-coupled receptor models for structure-based virtual screening.

de Graaf C, Rognan D. de Graaf C, et al. Curr Pharm Des. 2009;15(35):4026-48. doi: 10.2174/138161209789824786. Curr Pharm Des. 2009. PMID: 20028320 Review.

10

Molecular determinants of selective agonist and antagonist binding to the histamine H₄ receptor.

Istyastono EP, de Graaf C, de Esch IJ, Leurs R. Istyastono EP, et al. Among authors: de esch ij, de graaf c. Curr Top Med Chem. 2011;11(6):661-79. doi: 10.2174/1568026611109060661. Curr Top Med Chem. 2011. PMID: 21261593 Review.

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