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Xenobiotica
the fate of foreign compounds in biological systems
Volume 37, 2007 - Issue 10-11: Special Issue: Modelling and Simulation Approaches to in vitro-in vivo Extrapolation of ADME Properties in Drug Development
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Research Article

Future directions for drug transporter modelling

S. Ekins Collaborations in Chemistry, Jenkintown, PA, USA; Department of Pharmaceutical Sciences, University of Maryland, Baltimore, MD, USA; Department of Pharmacology, University of Medicine and Dentistry of New Jersey — Robert Wood Johnson Medical School, Piscataway, NJ, USA
,
G. F. Ecker Department of Medicinal Chemistry, University of Vienna, Emerging Field Pharmacoinformatics, Vienna, Austria
,
P. Chiba Institute of Medical Chemistry, Medical University Vienna, Vienna, Austria
&
P. W. Swaan Department of Pharmaceutical Sciences, University of Maryland, Baltimore, MD, USA
Pages 1152-1170 | Received 02 Jul 2007, Accepted 23 Aug 2007, Published online: 22 Sep 2008

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Ismail Daoud, Fouzia Mesli, Nadjib Melkemi, Said Ghalem & Toufik Salah. (2022) Discovery of potential SARS-CoV 3CL protease inhibitors from approved antiviral drugs using: virtual screening, molecular docking, pharmacophore mapping evaluation and dynamics simulation. Journal of Biomolecular Structure and Dynamics 40:23, pages 12574-12591.
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Nikoletta Fotaki. (2009) Pros and cons of methods used for the prediction of oral drug absorption. Expert Review of Clinical Pharmacology 2:2, pages 195-208.
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P. Bhatia, M. Kolinski, R. Moaddel, K. Jozwiak & I. W. Wainer. (2008) Determination and modelling of stereoselective interactions of ligands with drug transporters: A key dimension in the understanding of drug disposition. Xenobiotica 38:7-8, pages 656-675.
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Tingjun Hou & Junmei Wang. (2008) Structure – ADME relationship: still a long way to go?. Expert Opinion on Drug Metabolism & Toxicology 4:6, pages 759-770.
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Markus Fridén. 2022. Drug Delivery to the Brain. Drug Delivery to the Brain 437 458 .
Liang Han. (2021) Modulation of the Blood–Brain Barrier for Drug Delivery to Brain. Pharmaceutics 13:12, pages 2024.
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Liadys Mora Lagares, Nikola Minovski, Ana Yisel Caballero Alfonso, Emilio Benfenati, Sara Wellens, Maxime Culot, Fabien Gosselet & Marjana Novič. (2020) Homology Modeling of the Human P-glycoprotein (ABCB1) and Insights into Ligand Binding through Molecular Docking Studies. International Journal of Molecular Sciences 21:11, pages 4058.
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Anurag T. K. Baidya, Kalyan Ghosh, Sk. Abdul Amin, Nilanjan Adhikari, Jayabalan Nirmal, Tarun Jha & Shovanlal Gayen. (2020) In silico modelling, identification of crucial molecular fingerprints, and prediction of new possible substrates of human organic cationic transporters 1 and 2 . New Journal of Chemistry 44:10, pages 4129-4143.
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Santiago Vilar, Eduardo Sobarzo-Sánchez & Eugenio Uriarte. (2019) In Silico Prediction of P-glycoprotein Binding: Insights from Molecular Docking Studies. Current Medicinal Chemistry 26:10, pages 1746-1760.
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Yuichi Uwai. (2018) Enantioselective Drug Recognition by Drug Transporters. Molecules 23:12, pages 3062.
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Sean Ekins. (2016) The Next Era: Deep Learning in Pharmaceutical Research. Pharmaceutical Research 33:11, pages 2594-2603.
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Renata Silva, Vânia Vilas-Boas, Helena Carmo, Ricardo Jorge Dinis-Oliveira, Félix Carvalho, Maria de Lourdes Bastos & Fernando Remião. (2015) Modulation of P-glycoprotein efflux pump: induction and activation as a therapeutic strategy. Pharmacology & Therapeutics 149, pages 1-123.
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Dan Li, Lei Chen, Youyong Li, Sheng Tian, Huiyong Sun & Tingjun Hou. (2014) ADMET Evaluation in Drug Discovery. 13. Development of in Silico Prediction Models for P-Glycoprotein Substrates . Molecular Pharmaceutics 11:3, pages 716-726.
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Monika I. Szabon-Watola, Sarah V. Ulatowski, Kathleen M. George, Christina D. Hayes, Scott A. Steiger & Nicholas R. Natale. (2014) Fluorescent probes of the isoxazole–dihydropyridine scaffold: MDR-1 binding and homology model. Bioorganic & Medicinal Chemistry Letters 24:1, pages 117-121.
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Markus Fridén. 2014. Drug Delivery to the Brain. Drug Delivery to the Brain 317 338 .
Serena Marchetti, Dick Pluim, Monique van Eijndhoven, Olaf van Tellingen, Roberto Mazzanti, Jos H. Beijnen & Jan H. M. Schellens. (2013) Effect of the drug transporters ABCG2, Abcg2, ABCB1 and ABCC2 on the disposition, brain accumulation and myelotoxicity of the aurora kinase B inhibitor barasertib and its more active form barasertib-hydroxy-QPA. Investigational New Drugs 31:5, pages 1125-1135.
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Animikh Ray, Kishore Cholkar, Zhiying Wang & Ashim K. Mitra. 2013. Ocular Transporters and Receptors. Ocular Transporters and Receptors 85 114 .
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S Ekins, J E Polli, P W Swaan & S H Wright. (2012) Computational Modeling to Accelerate the Identification of Substrates and Inhibitors for Transporters That Affect Drug Disposition. Clinical Pharmacology & Therapeutics 92:5, pages 661-665.
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Michaela Meyer, Sebastian Schneckener, Bernd Ludewig, Lars Kuepfer & Joerg Lippert. (2012) Using Expression Data for Quantification of Active Processes in Physiologically Based Pharmacokinetic Modeling. Drug Metabolism and Disposition 40:5, pages 892-901.
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Julio C. Davila & Jose E. Manautou. (2012) Drug Transporters. Current Protocols in Toxicology 52:1.
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Sean Ekins, Lei Diao & James E. Polli. (2012) A Substrate Pharmacophore for the Human Organic Cation/Carnitine Transporter Identifies Compounds Associated with Rhabdomyolysis. Molecular Pharmaceutics 9:4, pages 905-913.
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Lei Chen, Youyong Li, Huidong Yu, Liling Zhang & Tingjun Hou. (2012) Computational models for predicting substrates or inhibitors of P-glycoprotein. Drug Discovery Today 17:7-8, pages 343-351.
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David Lagorce, Christelle Reynes, Anne‐Claude Camproux, Maria A. Miteva, Olivier Sperandio & Bruno O. Villoutreix. 2011. ADMET for Medicinal Chemists. ADMET for Medicinal Chemists 29 124 .
Jihyun Shim & Alexander D. MacKerell, Jr.. (2011) Computational ligand-based rational design: role of conformational sampling and force fields in model development. MedChemComm 2:5, pages 356.
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Thomas N. Thompson. 2011. Pharmacokinetics in Drug Development. Pharmacokinetics in Drug Development 285 313 .
Xiaochun Li-Blatter & Anna Seelig. (2010) Exploring the P-Glycoprotein Binding Cavity with Polyoxyethylene Alkyl Ethers. Biophysical Journal 99:11, pages 3589-3598.
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Rishi R. Gupta, Eric M. Gifford, Ted Liston, Chris L. Waller, Moses Hohman, Barry A. Bunin & Sean Ekins. (2010) Using Open Source Computational Tools for Predicting Human Metabolic Stability and Additional Absorption, Distribution, Metabolism, Excretion, and Toxicity Properties. Drug Metabolism and Disposition 38:11, pages 2083-2090.
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Heidrun Potschka. (2010) Targeting regulation of ABC efflux transporters in brain diseases: A novel therapeutic approach. Pharmacology & Therapeutics 125:1, pages 118-127.
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Heidrun Potschka. 2010. Drug Delivery. Drug Delivery 411 431 .
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K. Sandy Pang, Raimund M. Peter & A. David Rodrigues. 2010. Enzyme- and Transporter-Based Drug-Drug Interactions. Enzyme- and Transporter-Based Drug-Drug Interactions 701 722 .
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Meryem KöseAnke C Schiedel. (2009) Nucleoside/nucleobase transporters: drug targets of the future?. Future Medicinal Chemistry 1:2, pages 303-326.
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Alessandro Pedretti, Laura De Luca, Cristina Marconi, Gianpaolo Negrisoli, Giancarlo Aldini & Giulio Vistoli. (2008) Modeling of the Intestinal Peptide Transporter hPepT1 and Analysis of Its Transport Capacities by Docking and Pharmacophore Mapping. ChemMedChem 3:12, pages 1913-1921.
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Agnès Poirier, Thierry Lavé, Renée Portmann, Marie-Elise Brun, Frank Senner, Manfred Kansy, Hans-Peter Grimm & Christoph Funk. (2008) Design, Data Analysis, and Simulation of in Vitro Drug Transport Kinetic Experiments Using a Mechanistic in Vitro Model. Drug Metabolism and Disposition 36:12, pages 2434-2444.
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Anna Seelig. 2008. Drug Bioavailability. Drug Bioavailability 497 519 .
Pascale Anderle & Carsten U. Nielsen. 2008. Drug Bioavailability. Drug Bioavailability 221 276 .

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