Publications by authors named "Marcel de Groot"

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Computational Hit Finding: An Industry Perspective.
Paraskevi Gkeka, Fredrik Svensson, Carlos Roca Magadán, Marcel John de Groot, Steven V Jerome

J Med Chem· June 2025

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Discovery of an Oral, Rule of 5 Compliant, Interleukin 17A Protein-Protein Interaction Modulator for the Potential Treatment of Psoriasis and Other Inflammatory Diseases.
Mark D Andrews, Kevin N Dack, Marcel J de Groot, Maja Lambert, Carl J Sennbro

J Med Chem· July 2022

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Interobserver Agreement on Clinical Judgment of Work of Breathing in Spontaneously Breathing Children in the Pediatric Intensive Care Unit.
Marcel G de Groot, Marjorie de Neef, Marieke H Otten, Job B M van Woensel, Reinout A Bem

J Pediatr Intensive Care· March 2020

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Discovery of Clinical Candidate 4-[2-(5-Amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-1,3-thiazol-4-ylbenzenesulfonamide (PF-05089771): Design and Optimization of Diaryl Ether Aryl Sulfonamides as Selective Inhibitors of Na1.7.
Nigel A Swain, Dave Batchelor, Serge Beaudoin, Bruce M Bechle, Paul A Bradley, Marcel J de Groot

J Med Chem· August 2017

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Discovery of LRRK2 inhibitors by using an ensemble of virtual screening methods.
Emanuela Gancia, Marcel De Groot, Brenda Burton, David E Clark

Bioorg Med Chem Lett· June 2017

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From virtual to clinical: The discovery of PGN-1531, a novel antagonist of the prostanoid EP4 receptor.
Jon Sutton, David E Clark, Christopher Higgs, Marcel J de Groot, Neil V Harris

Bioorg Med Chem Lett· May 2014

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Voltage sensor interaction site for selective small molecule inhibitors of voltage-gated sodium channels.
Ken McCormack, Sonia Santos, Mark L Chapman, Douglas S Krafte, Brian E Marron, Marcel de Groot

Proc Natl Acad Sci U S A· July 2013

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Quantum mechanics/molecular mechanics modeling of regioselectivity of drug metabolism in cytochrome P450 2C9.
Richard Lonsdale, Kerensa T Houghton, Jolanta Żurek, Christine M Bathelt, Nicolas Foloppe, Marcel J de Groot

J Am Chem Soc· May 2013

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Dissecting TRPV1: lessons to be learned?
Christian Grimm, Eduardo Aneiros, Marcel de Groot

Channels (Austin)· October 2011

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Understanding ion channels using computational approaches.
Marcel J de Groot

Future Med Chem· May 2010

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Subtype-selective targeting of voltage-gated sodium channels.
Steve England, Marcel J de Groot

Br J Pharmacol· November 2009

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Understanding CYP2D6 interactions.
Marcel J de Groot, Florian Wakenhut, Gavin Whitlock, Ruth Hyland

Drug Discov Today· October 2009

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Overcoming hERG affinity in the discovery of maraviroc; a CCR5 antagonist for the treatment of HIV.
David A Price, Duncan Armour, Marcel de Groot, Derek Leishman, Carolyn Napier

Curr Top Med Chem· March 2009

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Pharmacophoric fingerprint method (TOPP) for 3D-QSAR modeling: application to CYP2D6 metabolic stability.
Simone Sciabola, Iñaki Morao, Marcel J de Groot

J Chem Inf Model· May 2007

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Predicting penetration across the blood-brain barrier from simple descriptors and fragmentation schemes.
Yuan H Zhao, Michael H Abraham, Adam Ibrahim, Paul V Fish, Susan Cole, Marcel J de Groot

J Chem Inf Model· May 2007

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Overcoming HERG affinity in the discovery of the CCR5 antagonist maraviroc.
David A Price, Duncan Armour, Marcel de Groot, Derek Leishman, Carolyn Napier

Bioorg Med Chem Lett· September 2006

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Designing better drugs: predicting cytochrome P450 metabolism.
Marcel J de Groot

Drug Discov Today· July 2006

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The discovery of CCR5 receptor antagonists for the treatment of HIV infection: hit-to-lead studies.
Duncan Armour, Marcel J de Groot, Martin Edwards, Manos Perros, David A Price

ChemMedChem· July 2006

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Surface-integral QSPR models: local energy properties.
Bernd Ehresmann, Marcel J de Groot, Timothy Clark

J Chem Inf Model· May 2006

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The discovery of tropane-derived CCR5 receptor antagonists.
Duncan R Armour, Marcel J de Groot, David A Price, Blanda L C Stammen, Anthony Wood

Chem Biol Drug Des· April 2006

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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.
Matthew Perry, Phillip J Stansfeld, Joanne Leaney, Claire Wood, Marcel J de Groot

Mol Pharmacol· February 2006

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In silico methods for predicting ligand binding determinants of cytochromes P450.
Marcel J de Groot, Stewart B Kirton, Michael J Sutcliffe

Curr Top Med Chem· March 2005

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Greater than the sum of its parts: combining models for useful ADMET prediction.
Sean E O'Brien, Marcel J de Groot

J Med Chem· February 2005

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New molecular descriptors based on local properties at the molecular surface and a boiling-point model derived from them.
Bernd Ehresmann, Marcel J de Groot, Alexander Alex, Timothy Clark

J Chem Inf Comput Sci· December 2004

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Structural determinants of HERG channel block by clofilium and ibutilide.
Matthew Perry, Marcel J de Groot, Ray Helliwell, Derek Leishman, Martin Tristani-Firouzi

Mol Pharmacol· August 2004

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