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Mechanistic models enable the rational use of in vitro drug-target binding kinetics for better drug effects in patients

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Elizabeth C. M. de Lange, Willem van den Brink, Yumi Yamamoto, Wilhelmus E. A. de Witte & Yin Cheong Wong. (2017) Novel CNS drug discovery and development approach: model-based integration to predict neuro-pharmacokinetics and pharmacodynamics. Expert Opinion on Drug Discovery 12:12, pages 1207-1218.
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Georges Vauquelin & Dominique Maes. (2022) Competition in drug binding and … the race to equilibrium. Fundamental & Clinical Pharmacology 37:1, pages 147-157.
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Sonia Ziada, Julien Diharce, Eric Raimbaud, Samia Aci-Sèche, Pierre Ducrot & Pascal Bonnet. (2022) Estimation of Drug-Target Residence Time by Targeted Molecular Dynamics Simulations. Journal of Chemical Information and Modeling 62:22, pages 5536-5549.
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Barbara Wenzel, Stefan R. Fritzsche, Magali Toussaint, Detlef Briel, Klaus Kopka, Peter Brust, Matthias Scheunemann & Winnie Deuther-Conrad. (2022) Radiosynthesis and Preclinical Evaluation of an 18F-Labeled Triazolopyridopyrazine-Based Inhibitor for Neuroimaging of the Phosphodiesterase 2A (PDE2A). Pharmaceuticals 15:10, pages 1272.
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Jingyi Liang, Vi Ngoc-Nha Tran, Colin Hemez & Pia Abel zur Wiesch. 2022. Computational Methods for Estimating the Kinetic Parameters of Biological Systems. Computational Methods for Estimating the Kinetic Parameters of Biological Systems 1 17 .
Christine Pho, Madison Frieler, Giri R. Akkaraju, Anton V. Naumov & Hana M. Dobrovolny. (2021) Using mathematical modeling to estimate time-independent cancer chemotherapy efficacy parameters. In Silico Pharmacology 10:1.
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Thu Hang Lai, Magali Toussaint, Rodrigo Teodoro, Sladjana Dukić-Stefanović, Mathias Kranz, Winnie Deuther-Conrad, Rareş-Petru Moldovan & Peter Brust. (2021) Synthesis and Biological Evaluation of a Novel 18F-Labeled Radiotracer for PET Imaging of the Adenosine A2A Receptor. International Journal of Molecular Sciences 22:3, pages 1182.
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Alok Joshi, Da-Hui Wang, Steven Watterson, Paula L. McClean, Chandan K. Behera, Trevor Sharp & KongFatt Wong-Lin. (2020) Opportunities for multiscale computational modelling of serotonergic drug effects in Alzheimer's disease. Neuropharmacology 174, pages 108118.
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Rasmus Jansson‐Löfmark, Stephan Hjorth & Johan Gabrielsson. (2020) Does In Vitro Potency Predict Clinically Efficacious Concentrations? . Clinical Pharmacology & Therapeutics 108:2, pages 298-305.
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Adriaan P. IJzerman & Dong Guo. (2019) Drug–Target Association Kinetics in Drug Discovery. Trends in Biochemical Sciences 44:10, pages 861-871.
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Yi Yun, Jianmin Chen, Rongfang Liu, Wenbing Chen, Chunji Liu, Ruoqi Wang, Zhongzhi Hou, Zhiyi Yu, Ying Sun, Adriaan P. IJzerman, Laura H. Heitman, Xiaoxing Yin & Dong Guo. (2019) Long residence time adenosine A1 receptor agonists produce sustained wash-resistant antilipolytic effect in rat adipocytes. Biochemical Pharmacology 164, pages 45-52.
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David A. Sykes, Leigh A. Stoddart, Laura E. Kilpatrick & Stephen J. Hill. (2019) Binding kinetics of ligands acting at GPCRs. Molecular and Cellular Endocrinology 485, pages 9-19.
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Emilio Garcia-Fernandez, Salvatore Pernagallo, Juan A. González-Vera, María J. Ruedas-Rama, Juan J. Díaz-Mochón & Angel Orte. 2019. Fluorescence in Industry. Fluorescence in Industry 213 267 .
Wilhelmus E A de Witte, Joost W Versfelt, Maria Kuzikov, Solene Rolland, Victoria Georgi, Philip Gribbon, Sheraz Gul, Dymphy Huntjens, Piet Hein van der Graaf, Meindert Danhof, Amaury Fernández-Montalván, Gesa Witt & Elizabeth C M de Lange. (2018) In vitro and in silico analysis of the effects of D 2 receptor antagonist target binding kinetics on the cellular response to fluctuating dopamine concentrations . British Journal of Pharmacology 175:21, pages 4121-4136.
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Wilhelmus E. A. de Witte, Vivi Rottschäfer, Meindert Danhof, Piet H. van der Graaf, Lambertus A. Peletier & Elizabeth C. M. de Lange. (2018) Modelling the delay between pharmacokinetics and EEG effects of morphine in rats: binding kinetic versus effect compartment models. Journal of Pharmacokinetics and Pharmacodynamics 45:4, pages 621-635.
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Peter J. Tonge. (2017) Drug–Target Kinetics in Drug Discovery. ACS Chemical Neuroscience 9:1, pages 29-39.
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Georges Vauquelin. (2018) Link between a high k on for drug binding and a fast clinical action: to be or not to be? . MedChemComm 9:9, pages 1426-1438.
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Yin Cheong Wong, Trayana Ilkova, Rob C. van Wijk, Robin Hartman & Elizabeth C.M. de Lange. (2018) Development of a population pharmacokinetic model to predict brain distribution and dopamine D2 receptor occupancy of raclopride in non-anesthetized rat. European Journal of Pharmaceutical Sciences 111, pages 514-525.
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Georges Vauquelin. (2017) Distinct in vivo target occupancy by bivalent- and induced-fit-like binding drugs . British Journal of Pharmacology 174:23, pages 4233-4246.
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Sven C. van Dijkman, Rob A. Voskuyl & Elizabeth C. de Lange. (2017) Biomarkers in epilepsy–A modelling perspective. European Journal of Pharmaceutical Sciences 109, pages S47-S52.
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Doris A. Schuetz, Wilhelmus Egbertus Arnout de Witte, Yin Cheong Wong, Bernhard Knasmueller, Lars Richter, Daria B. Kokh, S. Kashif Sadiq, Reggie Bosma, Indira Nederpelt, Laura H. Heitman, Elena Segala, Marta Amaral, Dong Guo, Dorothee Andres, Victoria Georgi, Leigh A. Stoddart, Steve Hill, Robert M. Cooke, Chris De Graaf, Rob Leurs, Matthias Frech, Rebecca C. Wade, Elizabeth Cunera Maria de Lange, Adriaan P. IJzerman, Anke Müller-Fahrnow & Gerhard F. Ecker. (2017) Kinetics for Drug Discovery: an industry-driven effort to target drug residence time. Drug Discovery Today 22:6, pages 896-911.
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Göran Dahl, Stephan Steigele, Per Hillertz, Anna Tigerström, Anders Egnéus, Alexander Mehrle, Martin Ginkel, Fredrik Edfeldt, Geoff Holdgate, Nichole O’Connell, Bernd Kappler, Annette Brodte, Philip B. Rawlins, Gareth Davies, Eva-Lotta Westberg, Rutger H.A. Folmer & Stephan Heyse. (2017) Unified Software Solution for Efficient SPR Data Analysis in Drug Research. SLAS Discovery 22:2, pages 203-211.
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Indira Nederpelt, Julia Bunnik, Adriaan P. IJzerman & Laura H. Heitman. (2016) Kinetic Profile of Neuropeptide–Receptor Interactions. Trends in Neurosciences 39:12, pages 830-839.
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Wilhelmus E.A. de Witte, Meindert Danhof, Piet H. van der Graaf & Elizabeth C.M. de Lange. (2016) In vivo Target Residence Time and Kinetic Selectivity: The Association Rate Constant as Determinant. Trends in Pharmacological Sciences 37:10, pages 831-842.
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Dong Guo, Laura H. Heitman & Adriaan P. IJzerman. (2016) The Added Value of Assessing Ligand–Receptor Binding Kinetics in Drug Discovery. ACS Medicinal Chemistry Letters 7:9, pages 819-821.
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Matthias Gottwald, Andreas Becker, Inke Bahr & Anke Mueller-Fahrnow. (2016) Public-Private Partnerships in Lead Discovery: Overview and Case Studies. Archiv der Pharmazie 349:9, pages 692-697.
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