Publications, Patents, Books and Book Chapters


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196 Results
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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Stockner, T, Jurik, A, Weissensteiner, R, Freissmuth, M, Ecker, G & Sitte, HH 2014, Development of Refined Homology Models: Adding the Missing Information to the Medically Relevant Neurotransmitter Transporters. in R Krämer & C Ziegler (eds), Membrane Transport Mechanism: 3D Structure and Beyond. vol. 17, Springer-Verlag Berlin-Heidelberg, pp. 99-120.

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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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Jabeen, I, Wetwitayaklung, P, Chiba, P, Pastor, M & Ecker, GF 2013, '2D- and 3D-QSAR studies of a series of benzopyranes and benzopyrano[3,4b][1,4]-oxazines as inhibitors of the multidrug transporter P-glycoprotein' Journal of Computer-Aided Molecular Design, vol 27, no. 2, pp. 161-71. DOI: 10.1007/s10822-013-9635-9

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Tsareva, D & Ecker, G 2013, 'How far could we go with open data - a case study for TRPV1 antagonists' Molecular Informatics, vol 32, minf.201300019, pp. 555-562.

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Schiesaro, A, Richter, L & Ecker, GF 2013, 'How to solve the problems of docking into a symmetric binding site: the example of the HERG channel' Scientia Pharmaceutica, vol 81, no. 3, pp. 677-82. DOI: 10.3797/scipharm.1307-01

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Poongavanam, V, Haider, N & Ecker, G 2012, 'Fingerprint-based in silico models for the prediction of P-glycoprotein substrates and inhibitors' Bioorganic & Medicinal Chemistry, vol 20, no. 18, pp. 5388-5395. DOI: 10.1016/j.bmc.2012.03.045

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Zdrazil, B, Blomberg, N & Ecker, G 2012, 'Taking Open Innovation to the Molecular Level - Strengths and Limitations' Molecular Informatics, vol 31, no. 8, pp. 528-535. DOI: 10.1002/minf.201200014

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Di, L, Artursson, P, Avdeef, A, Ecker, G, Faller, B, Fischer, H, Houston, JB, Kansy, M, Kerns, EH, Krämer, SD, Lennernaes, H & Sugano, K 2012, 'Evidence-based approach to assess passive diffusion and carrier-mediated drug transport' Drug Discovery Today, vol 17, no. 15-16, pp. 905-912. DOI: 10.1016/j.drudis.2012.03.015

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Richter, L, de Graaf, C, Sieghart, W, Varagic, Z, Moerzinger, M, de Esch, IJP, Ecker, GF & Ernst, M 2012, 'Diazepam-bound GABA(A) receptor models identify new benzodiazepine binding-site ligands' Nature Chemical Biology, vol 8, no. 5, pp. 455-464. DOI: 10.1038/NCHEMBIO.917

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Jabeen, I, Pleban, K, Rinner, U, Chiba, P & Ecker, GF 2012, 'Structure–Activity Relationships, Ligand Efficiency, and Lipophilic Efficiency Profiles of Benzophenone-Type Inhibitors of the Multidrug Transporter P-Glycoprotein.' Journal of Medicinal Chemistry, vol 55, no. 7, pp. 3261-3273. DOI: 10.1021/jm201705f

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Jurik, A, Klepsch, F & Zdrazil, B 2012, Molecular Modeling and Simulation of Membrane Transport Proteins. in D Ekinci (ed.), Medicinal Chemistry and Drug Design. InTech, pp. 373-397.

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Weissensteiner, R, Steinkellner, T, Jurik, A, Bulling, S, Sandtner, W, Kudlacek, O, Freissmuth, M, Ecker, G & Sitte, HH 2012, Towards an understanding of the psychostimulant action of amphetamine and cocaine. in Sensory perception. mind and matter. Springer, pp. 183-203.

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Zdrazil, B, Pinto, M, Poongavanam, V, Williams, AJ, Balderud, LZ, Engkvist, O, Chichester, C, Hersey, A, Overington, JP & Ecker, G 2012, 'Annotating Human P-Glycoprotein Bioassay Data' Molecular Informatics, vol 31, no. 8, pp. 599-609. DOI: 10.1002/minf.201200059

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Pinto, M, Trauner, M & Ecker, G 2012, 'An In Silico Classification Model for Putative ABCC2 Substrates.' Molecular Informatics, vol 31, no. 8, pp. 547-553. DOI: 10.1002/minf.201200049

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Williams, AJ, Harland, L, Groth, P, Pettifer, S, Chichester, C, Willighagen, EL, Evelo, CT, Blomberg, N, Ecker, G, Goble, C & Mons, B 2012, 'Open PHACTS: semantic interoperability for drug discovery.' Drug Discovery Today, vol 17, no. 21-22, pp. 1188-1198. DOI: 10.1016/j.drudis.2012.05.016

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Singhuber, J, Baburin, I, Ecker, GF, Kopp, B & Hering, S 2011, 'Insights into structure-activity relationship of GABA(A) receptor modulating coumarins and furanocoumarins' European Journal of Pharmacology, vol 668, no. 1-2, pp. 57-64. DOI: 10.1016/j.ejphar.2011.06.034

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Digles, D & Ecker, GF 2011, 'Self-Organizing Maps for In Silico Screening and Data Visualization' Molecular Informatics, vol 30, no. 10, pp. 838-846. DOI: 10.1002/minf.201100082

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Malle, E, Zhou, H, Neuhold, J, Spitzenberger, B, Klepsch, F, Pollak, T, Bergner, O, Ecker, GF & Stolt-Bergner, PC 2011, 'Random Mutagenesis of the Prokaryotic Peptide Transporter YdgR Identifies Potential Periplasmic Gating Residues' Journal of Biological Chemistry, vol 286, no. 26, pp. 23121-23131. DOI: 10.1074/jbc.M111.239657

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Schwaha, R & Ecker, G 2011, 'Use of shape similarities for classification of P-glycoprotein substrates and non-substrates.' Future Medicinal Chemistry, vol 3, no. 9, pp. 1117-1128. DOI: 10.4155/FMC.11.58

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Klepsch, F, Chiba, P & Ecker, G 2011, 'Exhaustive Sampling of Docking Poses Reveals Binding Hypotheses for Propafenone Type Inhibitors of P-Glycoprotein' PLoS Computational Biology, vol 7, no. 5, 1002036. DOI: 10.1371/journal.pcbi.1002036

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Parveen, Z, Stockner, T, Bentele, C, Pferschy, S, Kraupp, M, Freissmuth, M, Ecker, G & Chiba, P 2011, 'Molecular Dissection of Dual Pseudosymmetric Solute Translocation Pathways in Human P-Glycoprotein' Molecular Pharmacology, vol 79, no. 3, pp. 443-452. DOI: 10.1124/mol.110.067611

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Brunhofer-Bolzer, G, Studenik, C, Ecker, G & Erker, T 2011, 'Synthesis, spasmolytic activity and structure-activity relationship study of a series of polypharmacological thiobenzanilides' European Journal of Pharmaceutical Sciences, vol 42, no. 1-2, pp. 37-44. DOI: 10.1016/j.ejps.2010.10.005

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Jabeen, I, Wetwitayaklung, P, Klepsch, F, Parveen, Z, Chiba, P & Ecker, G 2011, 'Probing the stereoselectivity of P-glycoprotein-synthesis, biological activity and ligand docking studies of a set of enantiopure benzopyrano[3,4-b][1,4]oxazines' Chemical Communications, vol 47, no. 9, pp. 2586-2588. DOI: 10.1039/C0CC03075A

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Windisch, A, Timin, E, Schwarz, T, Stork, D, Erker, T, Ecker, G & Hering, S 2011, 'Trapping and dissociation of propafenone derivatives in HERG channels' British Journal of Pharmacology, vol 162, no. 7, pp. 1542-1552. DOI: 10.1111/j.1476-5381.2010.01159.x

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Zdrazil, B, Schwanke, A, Schmitz, B, Schäfer-Korting, M & Höltje, H-D 2011, 'Molecular modelling studies of new potential human DNA polymerase alpha alpha inhibitors' Journal of Enzyme Inhibition and Medicinal Chemistry, vol 26, no. 2, pp. 270-279. DOI: 10.3109/14756366.2010.503609

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Blomberg, N, Ecker, G, Kidd, R, Mons, B & Williams-Jones, B 2011, 'Knowledge Driven Drug Discovery goes Semantic' MedChemComm, vol 2, no. 8, pp. 72-76.

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Taferner, B, Schühly, WM, Hüfner, A, Baburin, I, Wiesner, K, Ecker, G & Hering, S 2011, 'Modulation of GABAA-receptors by honokiol and derivatives: subtype selectivity and structure-activity relationship.' Journal of Medicinal Chemistry, vol 54, no. 15, pp. 5349-5361. DOI: 10.1021/jm200186n

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Singhuber, J, Baburin, I, Ecker, G, Kopp, B & Hering, S 2011, 'Insights into structure-activity relationship of GABAA receptor modulating coumarins and furanocoumarins.' European Journal of Pharmacology, vol 668, no. 1-2, pp. 57-64.

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Klepsch, F, Stockner, T, Erker, T, Müller, M, Chiba, P & Ecker, G 2010, 'Using Structural and Mechanistic Information to Design Novel Inhibitors/Substrates of P-Glycoprotein' Current Topics in Medicinal Chemistry, vol 10, no. 17, pp. 1769-1774. DOI: 10.2174/156802610792928004

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Sarker, S, Weissensteiner, R, Steiner, IM, Sitte, HH, Ecker, G, Freissmuth, M & Sucic, S 2010, 'The High-Affinity Binding Site for Tricyclic Antidepressants Resides in the Outer Vestibule of the Serotonin Transporter' Molecular Pharmacology, vol 78, no. 6, pp. 1026-1035. DOI: 10.1124/mol.110.067538

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Sugano, K, Kansy, M, Artursson, P, Avdeef, A, Bendels, S, Di, L, Ecker, GF, Faller, B, Fischer, H, Gerebtzoff, G, Lennernaes, H & Senner, F 2010, 'Coexistence of passive and carrier-mediated processes in drug transport' Nature Reviews. Drug Discovery, vol 9, no. 8, pp. 597-614. DOI: 10.1038/nrd3187

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Klepsch, F & Ecker, G 2010, 'Impact of the Recent Mouse P-Glycoprotein Structure for Structure-Based Ligand Design' Molecular Informatics, vol 29, no. 4, pp. 276-286. DOI: 10.1002/minf.201000017

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Höltje, M, Richartz, A, Zdrazil, B, Schwanke, A, Dugovic, B, Murruzzu, C, Reissig, H-U, Korting, HC, Kleuser, B, Höltje, H-D & Schäfer-Korting, M 2010, 'Human polymerase alpha inhibitors for skin tumors. Part 2. Modeling, synthesis and influence on normal and transformed keratinocytes of new thymidine and purine derivatives' Journal of Enzyme Inhibition and Medicinal Chemistry, vol 25, no. 2, pp. 250-65. DOI: 10.3109/14756360903059579

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Demel, M, Krämer, O, Ettmayer, P, Haaksma, E & Ecker, G 2010, 'Ensemble Rule-based classification of substrates of the human ABC-transporter ABCB1 using simple physicochemical descriptors' Molecular Informatics, vol 29, no. 3, pp. 233-242. DOI: 10.1002/minf.200900079

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Sucic, S, Dallinger, S, Zdrazil, B, Weissensteiner, R, Jorgensen, TN, Holy, M, Kudlacek, O, Seidel, S, Cha, JH, Gether, U, Newman, AH, Ecker, G, Freissmuth, M & Sitte, HH 2010, 'The N terminus of monoamine transporters is a lever required for the action of amphetamines' Journal of Biological Chemistry, vol 285, no. 14, pp. 10924-10938. DOI: 10.1074/jbc.M109.083154

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Thai, KM, Windisch, A, Stork, D, Weinzinger, A, Schiesaro, A, Guy, HR, Timin, E, Hering, S & Ecker, G 2010, 'The hERG potassium channel and drug trapping: insights from docking studies with propafenone derivatives: The hERG potassium channel and drug trapping: insight from docking studies with propafenone derivatives.' ChemMedChem: chemistry enabling drug discovery, vol 5, no. 3, pp. 436-442. DOI: 10.1002/cmdc.200900374

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