1 to 10 of 17 literature results

• Subtype-selective targeting of voltage-gated sodium channels.

  Voltage-gated sodium channels are key to the initiation and propagation of action potentials in electrically excitable cells. Molecular characterizati…

  Authors: Steve England, Marcel J de Groot

  Source: British journal of pharmacology. 2009 Nov

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• Designing better drugs: predicting cytochrome P450 metabolism.

  Many 3D ligand-based and structure-based computational approaches have been used to predict, and thus help explain, the metabolism catalyzed by the en…

  Authors: Marcel J de Groot

  Source: Drug discovery today. 2006 Jul

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• Understanding CYP2D6 interactions.

  Owing to the polymorphic nature of CYP2D6, clinically significant issues can arise when drugs rely on that enzyme either for clearance, or metabolism …

  Authors: Marcel J de Groot, Florian Wakenhut, Gavin Whitlock, Ruth Hyland

  Source: Drug discovery today. 2009 Oct

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• Greater than the sum of its parts: combining models for useful ADMET prediction.

  In silico ADMET (absorption, distribution, metabolism, excretion, and toxicity) models are important tools in combating late-stage attrition in the dr…

  Authors: Sean E O'Brien, Marcel J de Groot

  Source: Journal of medicinal chemistry. 2005 Feb 24

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• Fluorescently labeled analogues of dofetilide as high-affinity fluorescence polarization ligands for the human ether-a-go-go-related gene (hERG) channel.

  Novel fluorescent derivatives of dofetilide (1) have been synthesized. Analogues that feature a fluorescent probe attached through an aliphatic spacer…

  Authors: David H Singleton, Helen Boyd, Jill V Steidl-Nichols, Matt Deacon, Marcel J de Groot, David Price, David O Nettleton, Nora K Wallace, Matthew D Troutman, Christine Williams,…

  Source: Journal of medicinal chemistry. 2007 Jun 28

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• Drug binding interactions in the inner cavity of HERG channels: molecular insights from structure-activity relationships of clofilium and ibutilide analogs.

  Block of human ether-a-go-go related gene (hERG) K(+) channels by otherwise useful drugs is the most common cause of long QT syndrome, a disorder of c…

  Authors: Matthew Perry, Phillip J Stansfeld, Joanne Leaney, Claire Wood, Marcel J de Groot, Derek Leishman, Michael J Sutcliffe, John S Mitcheson

  Source: Molecular pharmacology. 2006 Feb

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• Pharmacophore modeling of cytochromes P450.

  Understanding the binding of ligands in the active site of a membrane-bound protein is difficult in the absence of a crystal structure. When these pro…

  Authors: Marcel J de Groot, Sean Ekins

  Source: Advanced drug delivery reviews. 2002 Mar 31

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• Structural determinants of HERG channel block by clofilium and ibutilide.

  Block of human ether-a-go-go related gene (HERG) K(+) channels by a variety of medications has been linked to acquired long QT syndrome, a disorder of…

  Authors: Matthew Perry, Marcel J de Groot, Ray Helliwell, Derek Leishman, Martin Tristani-Firouzi, Michael C Sanguinetti, John Mitcheson

  Source: Molecular pharmacology. 2004 Aug

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• Development of a combined protein and pharmacophore model for cytochrome P450 2C9.

  A combined protein and pharmacophore model for cytochrome P450 2C9 (CYP2C9) has been derived using various computational chemistry techniques. A combi…

  Authors: Marcel J de Groot, Alexander A Alex, Barry C Jones

  Source: Journal of medicinal chemistry. 2002 May 9

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• New molecular descriptors based on local properties at the molecular surface and a boiling-point model derived from them.

  New molecular descriptors based on statistical descriptions of the local ionization potential, local electron affinity, and the local polarizability a…

  Authors: Bernd Ehresmann, Marcel J de Groot, Alexander Alex, Timothy Clark

  Source: Journal of chemical information and computer sciences. 2004 Mar-Apr

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