List of publications of Univ.-Prof. Mag. Dr. Gerhard Ecker


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163 Results
Schuetz, DA, de Witte, WEA, Wong, YC, Knasmueller, B, Richter, L, Kokh, DB, Sadiq, SK, Bosma, R, Nederpelt, I, Heitman, LH, Segala, E, Amaral, M, Guo, D, Andres, D, Georgi, V, Stoddart, LA, Hill, S, Cooke, RM, De Graaf, C, Leurs, R, Frech, M, Wade, RC, de Lange, ECM, IJzerman, AP, Müller-Fahrnow, A & Ecker, GF 2017, 'Kinetics for Drug Discovery: an industry-driven effort to target drug residence time' Drug Discovery Today. DOI: 10.1016/j.drudis.2017.02.002
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Goldmann, D, Zdrazil, B, Digles, D & Ecker, GF 2017, 'Empowering pharmacoinformatics by linked life science data' Journal of Computer-Aided Molecular Design, vol 31, no. 3, pp. 319-328. DOI: 10.1007/s10822-016-9990-4

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Kotsampasakou, E, Escher, SE & Ecker, GF 2017, 'Linking organic anion transporting polypeptide 1B1 and 1B3 (OATP1B1 and OATP1B3) interaction profiles to hepatotoxicity - The hyperbilirubinemia use case' European Journal of Pharmaceutical Sciences, vol 100, pp. 9-16. DOI: 10.1016/j.ejps.2017.01.002

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Seddik, A, Geerke, DP, Stockner, T, Holy, M, Kudlacek, O, Cozzi, NV, Ruoho, AE, Sitte, HH & Ecker, GF 2016, 'Combined Simulation and Mutation Studies to Elucidate Selectivity of Unsubstituted Amphetamine-like Cathinones at the Dopamine Transporter' Molecular Informatics. DOI: 10.1002/minf.201600094

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Montanari, F, Cseke, A, Wlcek, K & Ecker, G 2016, 'Virtual Screening of DrugBank Reveals Two Drugs as New BCRP Inhibitors' Journal of Biomolecular Screening, pp. 86-93. DOI: 10.1177/1087057116657513

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Sase, A, Aher, YD, Saroja, SR, Ganesan, MK, Sase, S, Holy, M, Höger, H, Bakulev, V, Ecker, GF, Langer, T, Sitte, HH, Leban, J & Lubec, G 2016, 'A heterocyclic compound CE-103 inhibits dopamine reuptake and modulates dopamine transporter and dopamine D1-D3 containing receptor complexes' Neuropharmacology, vol 102, pp. 186-196. DOI: 10.1016/j.neuropharm.2015.07.039

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Schwarz, T, Montanari, F, Cseke, A, Wlcek, K, Visvader, L, Palme, S, Chiba, P, Kuchler, K, Urban, E & Ecker, G 2016, 'Subtle Structural Differences Trigger Inhibitory Activity of Propafenone Analogues at the Two Polyspecific ABC Transporters: P-Glycoprotein (P-gp) and Breast Cancer Resistance Protein (BCRP)' ChemMedChem: chemistry enabling drug discovery, vol 11, no. 12, pp. 1380-1394. DOI: 10.1002/cmdc.201500592

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Montanari, F, Pinto, M, Khunweeraphong, N, Wlcek, K, Sohail, MI, Noeske, T, Boyer, S, Chiba, P, Stieger, B, Kuchler, K & Ecker, GF 2016, 'Flagging Drugs That Inhibit the Bile Salt Export Pump' Molecular Pharmaceutics, vol 13, no. 1, pp. 163-71. DOI: 10.1021/acs.molpharmaceut.5b00594

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Sandtner, W, Stockner, T, Hasenhuetl, PS, Partilla, JS, Seddik, A, Zhang, Y-W, Cao, J, Holy, M, Steinkellner, T, Rudnick, G, Baumann, MH, Ecker, GF, Newman, AH & Sitte, HH 2016, 'Binding Mode Selection Determines the Action of Ecstasy Homologs at Monoamine Transporters' Molecular Pharmacology, vol 89, no. 1, pp. 165-175. DOI: 10.1124/mol.115.101394

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Montanari, F, Zdrazil, B, Digles, D & Ecker, GF 2016, 'Selectivity profiling of BCRP versus P-gp inhibition: from automated collection of polypharmacology data to multi-label learning' Journal of Cheminformatics, vol 8, pp. 7. DOI: 10.1186/s13321-016-0121-y

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Digles, D, Zdrazil, B, Neefs, JM, Van Vlijmen, H, Herhaus, C, Caracoti, A, Brea, J, Roibás, B, Loza, MI, Queralt-Rosinach, N, Furlong, LI, Gaulton, A, Bartek, L, Senger, S, Chichester, C, Engkvist, O, Evelo, CT, Franklin, NI, Marren, D, Ecker, GF & Jacoby, E 2016, 'Open PHACTS computational protocols for in silico target validation of cellular phenotypic screens: Knowing the knowns' MedChemComm, vol 7, no. 6, pp. 1237-1244. DOI: 10.1039/c6md00065g

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Zdrazil, B, Hellsberg, E, Viereck, M & Ecker, GF 2016, 'From linked open data to molecular interaction: Studying selectivity trends for ligands of the human serotonin and dopamine transporter' MedChemComm, vol 7, no. 9, pp. 1819-1831. DOI: 10.1039/c6md00207b

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Puthenkalam, R, Hieckel, M, Simeone, X, Suwattanasophon, C, Feldbauer, RV, Ecker, GF & Ernst, M 2016, 'Structural Studies of GABAA Receptor Binding Sites: Which Experimental Structure Tells us What?' Frontiers in molecular neuroscience, vol 9, pp. 44. DOI: 10.3389/fnmol.2016.00044

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Kotsampasakou, E, Jäger, W & Ecker, GF 2015, 'Identification of Novel Inhibitors of Organic Anion Transporting Polypeptides 1B1 and 1B3 (OATP1B1 and OATP1B3) Using a Consensus Vote of Six Classification Models' Molecular Pharmaceutics, vol 12, no. 12, pp. 4395-404. DOI: 10.1021/acs.molpharmaceut.5b00583

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Venkatesan, S, Saha, K, Sohail, A, Sandtner, W, Freissmuth, M, Ecker, GF, Sitte, HH & Stockner, T 2015, 'Refinement of the Central Steps of Substrate Transport by the Aspartate Transporter GltPh: Elucidating the Role of the Na2 Sodium Binding Site' PLoS Computational Biology, vol 11, no. 10, pp. e1004551. DOI: 10.1371/journal.pcbi.1004551

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Damgaard, M, Al-Khawaja, A, Vogensen, SB, Jurik, A, Sijm, M, Lie, MEK, Bæk, MI, Rosenthal, E, Jensen, AA, Ecker, GF, Frølund, B, Wellendorph, P & Clausen, RP 2015, 'Identification of the First Highly Subtype-Selective Inhibitor of Human GABA Transporter GAT3' ACS Chemical Neuroscience, vol 6, no. 9, pp. 1591-9. DOI: 10.1021/acschemneuro.5b00150

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Blaschke, M, McKinnon, R, Nguyen, CH, Holzner, S, Zehl, M, Atanasov, AG, Schelch, K, Krieger, S, Diaz, R, Frisch, R, Feistel, B, Jäger, W, Ecker, GF, Dirsch, VM, Grusch, M, Zupko, I, Urban, E, Kopp, B & Krupitza, G 2015, 'A eudesmane-type sesquiterpene isolated from Pluchea odorata (L.) Cass. combats three hallmarks of cancer cells: Unrestricted proliferation, escape from apoptosis and early metastatic outgrowth in vitro' Mutation Research: fundamental and molecular mechanisms of mutagenesis, vol 777, pp. 79-90. DOI: 10.1016/j.mrfmmm.2015.04.011

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Richter, L & Ecker, GF 2015, 'Medicinal chemistry in the era of big data' Drug Discovery Today: Technologies, vol 14, pp. 37-41. DOI: 10.1016/j.ddtec.2015.06.001

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Montanari, F & Ecker, GF 2015, 'Prediction of drug-ABC-transporter interaction--Recent advances and future challenges' Advanced Drug Delivery Reviews, vol 86, pp. 17-26. DOI: 10.1016/j.addr.2015.03.001

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Sanz, F, Carriõ, P, Lõpez, O, Capoferri, L, Kooi, DP, Vermeulen, NPE, Geerke, DP, Montanari, F, Ecker, GF, Schwab, CH, Kleinöder, T, Magdziarz, T & Pastor, M 2015, 'Integrative Modeling Strategies for Predicting Drug Toxicities at the eTOX Project' Molecular Informatics, vol 34, no. 6-7, pp. 477-484. DOI: 10.1002/minf.201400193

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Hellsberg, E, Montanari, F & Ecker, GF 2015, 'The ABC of Phytohormone Translocation' Planta Medica: natural products and medicinal plant research, vol 81, no. 6, pp. 474-87. DOI: 10.1055/s-0035-1545880

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Neudorfer, C, Seddik, A, Shanab, K, Jurik, A, Rami-Mark, C, Holzer, W, Ecker, G, Mitterhauser, M, Wadsak, W & Spreitzer, H 2015, 'Synthesis and in Silico Evaluation of Novel Compounds for PET-Based Investigations of the Norepinephrine Transporter' Molecules: a journal of synthetic organic and natural product chemistry, vol 20, no. 1, pp. 1712-1730. DOI: 10.3390/molecules20011712

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Saha, K, Partilla, JS, Lehner, KR, Seddik, A, Stockner, T, Holy, M, Sandtner, W, Ecker, GF, Sitte, HH & Baumann, MH 2015, ''Second Generation' Mephedrone Analogs, 4-MEC and 4-MePPP, Differentially Affect Monoamine Transporter Function' Neuropsychopharmacology : official publication of the American College of Neuropsychopharmacology, pp. 1321. DOI: 10.1038/npp.2014.325

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Jurik, A, Zdrazil, B, Holy, M, Stockner, T, Sitte, HH & Ecker, G 2015, 'A Binding Mode Hypothesis of Tiagabine Confirms Liothyronine Effect on γ-Aminobutyric Acid Transporter 1 (GAT1)' Journal of Medicinal Chemistry, vol 58, no. 5. DOI: 10.1021/jm5015428

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Vogensen, SB, Lars, J, Madsen, KK, Jurik, A, Borkar, N, Rosatelli, E, Nielsen, B, Ecker, G, Schousboe, A & Clausen, RP 2015, 'Structure Activity Relationship of selective GABA uptake inhibitors' Bioorganic & Medicinal Chemistry, pp. 2480. DOI: 10.1016/j.bmc.2015.03.060

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Goldmann, D, Pakfeifer, P, Hering, S & Ecker, GF 2015, 'Novel scaffolds for modulation of TRPV1 identified with pharmacophore modeling and virtual screening' Future Medicinal Chemistry, vol 7, no. 3, pp. 243-56. DOI: 10.4155/fmc.14.168

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Ratnam, J, Zdrazil, B, Digles, D, Cuadrado-Rodriguez, E, Neefs, J-M, Tipney, H, Siebes, R, Waagmeester, A, Bradley, G, Chau, CH, Richter, L, Brea, J, Evelo, CT, Jacoby, E, Senger, S, Loza, MI, Ecker, GF & Chichester, C 2014, 'The Application of the Open Pharmacological Concepts Triple Store (Open PHACTS) to Support Drug Discovery Research' PLoS ONE, vol 9, no. 12, pp. e115460. DOI: 10.1371/journal.pone.0115460

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Neudorfer, C, Shanab, K, Jurik, A, Schreiber, V, Neudorfer, C, Vraka, C, Schirmer, E, Holzer, W, Ecker, G, Mitterhauser, M, Wadsak, W & Spreitzer, H 2014, 'Development of potential selective and reversible pyrazoline based MAO-B inhibitors as MAO-B PET tracer precursors and reference substances for the early detection of Alzheimer's disease' Bioorganic & Medicinal Chemistry Letters, vol 24, no. 18, pp. 4490-4495. DOI: 10.1016/j.bmcl.2014.07.085

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Michl, J, Scharinger, C, Zauner, M, Kasper, S, Freissmuth, M, Sitte, HH, Ecker, GF & Pezawas, L 2014, 'A multivariate approach linking reported side effects of clinical antidepressant and antipsychotic trials to in vitro binding affinities' European Neuropsychopharmacology, vol 24, no. 9, pp. 1463-1474. DOI: 10.1016/j.euroneuro.2014.06.013

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Schöffmann, A, Wimmer, L, Goldmann, D, Khom, S, Hintersteiner, J, Baburin, I, Schwarz, T, Hintersteininger, M, Pakfeifer, P, Oufir, M, Hamburger, M, Erker, T, Ecker, GF, Mihovilovic, MD & Hering, S 2014, 'Efficient modulation of γ-aminobutyric acid type A receptors by piperine derivatives' Journal of Medicinal Chemistry, vol 57, no. 13, pp. 5602-5619. DOI: 10.1021/jm5002277

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Hofmaier, T, Luf, A, Seddik, A, Stockner, T, Holy, M, Freissmuth, M, Ecker, GF, Schmid, R, Sitte, HH & Kudlacek, O 2014, 'Aminorex, a metabolite of the cocaine adulterant levamisole, exerts amphetamine like actions at monoamine transporters' Neurochemistry International, vol 73, pp. 32-41. DOI: 10.1016/j.neuint.2013.11.010

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Smith, D, Artursson, P, Avdeef, A, Di, L, Ecker, GF, Faller, B, Houston, JB, Kansy, M, Kerns, EH, Kramer, SD, Lennernaes, H, van de Waterbeemd, H, Sugano, K & Testa, B 2014, 'Passive Lipoidal Diffusion and Carrier-Mediated Cell Uptake Are Both Important Mechanisms of Membrane Permeation in Drug Disposition' Molecular Pharmaceutics, vol 11, no. 6, pp. 1727-1738. DOI: 10.1021/mp400713v

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Viereck, M, Gaulton, A, Digles, D & Ecker, GF 2014, 'Transporter taxonomy - a comparison of different transport protein classification schemes' Drug Discovery Today: Technologies, vol 12, pp. e37-46. DOI: 10.1016/j.ddtec.2014.03.004

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Pinto, M, Digles, D & Ecker, GF 2014, 'Computational models for predicting the interaction with ABC transporters' Drug Discovery Today: Technologies, vol 12, pp. e69-77. DOI: 10.1016/j.ddtec.2014.03.007

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Ecker, GF 2014, 'Transmembrane drug transporter - taxonomy, assays, and their role in drug discovery' Drug Discovery Today: Technologies, vol 12, pp. e35-6. DOI: 10.1016/j.ddtec.2014.04.002

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Carrió, P, Pinto, M, Ecker, G, Sanz, F & Pastor, M 2014, 'Applicability Domain ANalysis (ADAN): a robust method for assessing the reliability of drug property predictions' Journal of Chemical Information and Modeling, vol 54, no. 5, pp. 1500-11. DOI: 10.1021/ci500172z

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Montanari, F & Ecker, G 2014, 'BCRP Inhibition: from Data Collection to Ligand-Based Modeling' Molecular Informatics, vol 33, no. 5, pp. 322-331. DOI: 10.1002/minf.201400012

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Dossetter, AG, Ecker, G, Laverty, H & Overington, J 2014, ''Big data' in pharmaceutical science: challenges and opportunities' Future Medicinal Chemistry, vol 6, no. 8, pp. 857-64. DOI: 10.4155/fmc.14.45

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Parveen, Z, Brunhofer, G, Jabeen, I, Erker, T, Chiba, P & Ecker, GF 2014, 'Synthesis, biological evaluation and 3D-QSAR studies of new chalcone derivatives as inhibitors of human P-glycoprotein' Bioorganic & Medicinal Chemistry, vol 22, no. 7, pp. 2311-2319. DOI: 10.1016/j.bmc.2014.02.005

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Goldmann, D, Montanari, F, Richter, L, Zdrazil, B & Ecker, GF 2014, 'Exploiting open data: a new era in pharmacoinformatics' Future Medicinal Chemistry, vol 6, no. 5, pp. 503-14. DOI: 10.4155/fmc.14.13

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Cakil, YD, Khunweeraphong, N, Parveen, Z, Schmid, D, Artaker, M, Ecker, GF, Sitte, HH, Pusch, O, Stockner, T & Chiba, P 2014, 'Pore-Exposed Tyrosine Residues of P-Glycoprotein Are Important Hydrogen-Bonding Partners for Drugs' Molecular Pharmacology, vol 85, no. 3, pp. 420-428. DOI: 10.1124/mol.113.088526

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Klepsch, F, Poongavanam, V & Ecker, GF 2014, 'Ligand and Structure-Based Classification Models for Prediction of P-Glycoprotein Inhibitors' Journal of Chemical Information and Modeling, vol 54, no. 1, pp. 218-229. DOI: 10.1021/ci400289j

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Azzaoui, K, Jacoby, E, Senger, S, Rodríguez, EC, Loza, M, Zdrazil, B, Pinto, M, Williams, AJ, de la Torre, V, Mestres, J, Pastor, M, Taboureau, O, Rarey, M, Chichester, C, Pettifer, S, Blomberg, N, Harland, L, Williams-Jones, B & Ecker, GF 2013, 'Scientific competency questions as the basis for semantically enriched open pharmacological space development' Drug Discovery Today, vol 18, no. 17-18, pp. 843-52. DOI: 10.1016/j.drudis.2013.05.008

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Duernberger, G, Bürckstümmer, T, Huber, K, Giambruno, R, Doerks, T, Karayel, E, Burkard, TR, Kaupe, I, Mueller, AC, Schönegger, A, Ecker, GF, Lohninger, H, Bork, P, Bennett, KL, Superti-Furga, G & Colinge, J 2013, 'Experimental characterization of the human non-sequence-specific nucleic acid interactome' Genome Biology, vol 14, no. 7, 81, pp. R81. DOI: 10.1186/gb-2013-14-7-r81

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Buchmayer, F, Schicker, K, Steinkellner, T, Geier, P, Stübiger, G, Hamilton, PJ, Jurik, A, Stockner, T, Yang, J-W, Montgomery, T, Holy, M, Hofmaier, T, Kudlacek, O, Matthies, HJG, Ecker, GF, Bochkov, V, Galli, A, Boehm, S & Sitte, HH 2013, 'Amphetamine actions at the serotonin transporter rely on the availability of phosphatidylinositol-4,5-bisphosphate' Proceedings of the National Academy of Sciences of the United States of America (PNAS), vol 110, no. 28, pp. 11642-11647. DOI: 10.1073/pnas.1220552110

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Baur, R, Kielar, M, Richter, L, Ernst, M, Ecker, GF & Sigel, E 2013, 'Molecular analysis of the site for 2-arachidonylglycerol (2-AG) on the β₂ subunit of GABA(A) receptors' Journal of Neurochemistry, vol 126, no. 1, pp. 29-36. DOI: 10.1111/jnc.12270

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Jurik, A, Reicherstorfer, R, Zdrazil, B & Ecker, GF 2013, 'Classification of High-Activity Tiagabine Analogs by Binary QSAR Modeling' Molecular Informatics, vol 32, no. 5-6, pp. 415-419. DOI: 10.1002/minf.201300020

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Seddik, A, Holy, M, Weissensteiner, R, Zdrazil, B, Sitte, HH & Ecker, GF 2013, 'Probing the Selectivity of Monoamine Transporter Substrates by Means of Molecular Modeling' Molecular Informatics, vol 32, no. 5-6, pp. 409-413. DOI: 10.1002/minf.201300013

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Varagic, Z, Wimmer, L, Schnuerch, M, Mihovilovic, MD, Huang, S, Rallapalli, S, Cook, JM, Mirheydari, P, Ecker, GF, Sieghart, W & Ernst, M 2013, 'Identification of novel positive allosteric modulators and null modulators at the GABA(A) receptor α+β- interface' British Journal of Pharmacology, vol 169, no. 2, pp. 371-383. DOI: 10.1111/bph.12151

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Stockner, T, Montgomery, TR, Kudlacek, O, Weissensteiner, R, Ecker, GF, Freissmuth, M & Sitte, HH 2013, 'Mutational Analysis of the High-Affinity Zinc Binding Site Validates a Refined Human Dopamine Transporter Homology Model' PLoS Computational Biology, vol 9, no. 2, e1002909. DOI: 10.1371/journal.pcbi.1002909

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