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

Montanari, F & Zdrazil, B 2017, 'How Open Data Shapes In Silico Transporter Modeling' Molecules: a journal of synthetic organic and natural product chemistry, vol 22, no. 3. DOI: 10.3390/molecules22030422

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Chichester, C, Digles, D, Siebes, R, Loizou, A, Groth, P & Harland, L 2015, 'Drug discovery FAQs: Workflows for answering multidomain drug discovery questions' Drug Discovery Today, vol 20, no. 4, pp. 399-405. DOI: 10.1016/j.drudis.2014.11.006

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

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

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

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

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

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

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

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

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

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

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

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

Zdrazil, B, Chichester, C, Zander Balderud, L, Engkvist, O, Gaulton, A & Overington, JP 2014, 'Transporter assays and assay ontologies: useful tools for drug discovery' Drug Discovery Today: Technologies, vol 12, pp. e47-54. DOI: 10.1016/j.ddtec.2014.03.005

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

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

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

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

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

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

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

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

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

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

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

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

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

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