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Items: 1 to 50 of 134

1.

Discovery of Potent Inhibitors for the Large Neutral Amino Acid Transporter 1 (LAT1) by Structure-Based Methods.

Singh N, Scalise M, Galluccio M, Wieder M, Seidel T, Langer T, Indiveri C, Ecker GF.

Int J Mol Sci. 2018 Dec 21;20(1). pii: E27. doi: 10.3390/ijms20010027.

2.

Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics.

Schuetz DA, Bernetti M, Bertazzo M, Musil D, Eggenweiler HM, Recanatini M, Masetti M, Ecker GF, Cavalli A.

J Chem Inf Model. 2019 Jan 28;59(1):535-549. doi: 10.1021/acs.jcim.8b00614. Epub 2018 Dec 13.

PMID:
30500211
3.

GRAIL: GRids of phArmacophore Interaction fieLds.

Schuetz DA, Seidel T, Garon A, Martini R, Körbel M, Ecker GF, Langer T.

J Chem Theory Comput. 2018 Sep 11;14(9):4958-4970. doi: 10.1021/acs.jctc.8b00495. Epub 2018 Aug 20.

PMID:
30075621
4.

SAR-Guided Scoring Function and Mutational Validation Reveal the Binding Mode of CGS-8216 at the α1+/γ2- Benzodiazepine Site.

Siebert DCB, Wieder M, Schlener L, Scholze P, Boresch S, Langer T, Schnürch M, Mihovilovic MD, Richter L, Ernst M, Ecker GF.

J Chem Inf Model. 2018 Aug 27;58(8):1682-1696. doi: 10.1021/acs.jcim.8b00199. Epub 2018 Aug 8.

PMID:
30028134
5.

Interspecies comparison of putative ligand binding sites of human, rat and mouse P-glycoprotein.

Jain S, Grandits M, Ecker GF.

Eur J Pharm Sci. 2018 Sep 15;122:134-143. doi: 10.1016/j.ejps.2018.06.022. Epub 2018 Jun 22.

6.

Predicting drug resistance related to ABC transporters using unsupervised Consensus Self-Organizing Maps.

Estrada-Tejedor R, Ecker GF.

Sci Rep. 2018 May 1;8(1):6803. doi: 10.1038/s41598-018-25235-9.

7.

Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors.

Schuetz DA, Richter L, Amaral M, Grandits M, Grädler U, Musil D, Buchstaller HP, Eggenweiler HM, Frech M, Ecker GF.

J Med Chem. 2018 May 24;61(10):4397-4411. doi: 10.1021/acs.jmedchem.8b00080. Epub 2018 May 10.

PMID:
29701469
8.

Insights into the Structure, Function, and Ligand Discovery of the Large Neutral Amino Acid Transporter 1, LAT1.

Singh N, Ecker GF.

Int J Mol Sci. 2018 Apr 24;19(5). pii: E1278. doi: 10.3390/ijms19051278. Review.

9.

Comparing the performance of meta-classifiers-a case study on selected imbalanced data sets relevant for prediction of liver toxicity.

Jain S, Kotsampasakou E, Ecker GF.

J Comput Aided Mol Des. 2018 May;32(5):583-590. doi: 10.1007/s10822-018-0116-z. Epub 2018 Apr 6.

10.

Translation Termination Factor GSPT1 Is a Phenotypically Relevant Off-Target of Heterobifunctional Phthalimide Degraders.

Ishoey M, Chorn S, Singh N, Jaeger MG, Brand M, Paulk J, Bauer S, Erb MA, Parapatics K, Müller AC, Bennett KL, Ecker GF, Bradner JE, Winter GE.

ACS Chem Biol. 2018 Mar 16;13(3):553-560. doi: 10.1021/acschembio.7b00969. Epub 2018 Jan 29.

PMID:
29356495
11.

Legacy data sharing to improve drug safety assessment: the eTOX project.

Sanz F, Pognan F, Steger-Hartmann T, Díaz C; eTOX, Cases M, Pastor M, Marc P, Wichard J, Briggs K, Watson DK, Kleinöder T, Yang C, Amberg A, Beaumont M, Brookes AJ, Brunak S, Cronin MTD, Ecker GF, Escher S, Greene N, Guzmán A, Hersey A, Jacques P, Lammens L, Mestres J, Muster W, Northeved H, Pinches M, Saiz J, Sajot N, Valencia A, van der Lei J, Vermeulen NPE, Vock E, Wolber G, Zamora I.

Nat Rev Drug Discov. 2017 Dec;16(12):811-812. doi: 10.1038/nrd.2017.177. Epub 2017 Oct 13.

PMID:
29026211
12.

Structure-Activity Relationship, Pharmacological Characterization, and Molecular Modeling of Noncompetitive Inhibitors of the Betaine/γ-Aminobutyric Acid Transporter 1 (BGT1).

Jørgensen L, Al-Khawaja A, Kickinger S, Vogensen SB, Skovgaard-Petersen J, Rosenthal E, Borkar N, Löffler R, Madsen KK, Bräuner-Osborne H, Schousboe A, Ecker GF, Wellendorph P, Clausen RP.

J Med Chem. 2017 Nov 9;60(21):8834-8846. doi: 10.1021/acs.jmedchem.7b00924. Epub 2017 Oct 19.

PMID:
28991462
13.

Development of Non-GAT1-Selective Inhibitors: Challenges and Achievements.

Damgaard M, Haugaard AS, Kickinger S, Al-Khawaja A, Lie MEK, Ecker GF, Clausen RP, Frølund B.

Adv Neurobiol. 2017;16:315-332. doi: 10.1007/978-3-319-55769-4_16. Review.

PMID:
28828618
14.

Predicting drug-induced liver injury: The importance of data curation.

Kotsampasakou E, Montanari F, Ecker GF.

Toxicology. 2017 Aug 15;389:139-145. doi: 10.1016/j.tox.2017.06.003. Epub 2017 Jun 23.

15.

Folding correction of ABC-transporter ABCB1 by pharmacological chaperones: a mechanistic concept.

Spork M, Sohail MI, Schmid D, Ecker GF, Freissmuth M, Chiba P, Stockner T.

Pharmacol Res Perspect. 2017 May 26;5(3):e00325. doi: 10.1002/prp2.325. eCollection 2017 Jun.

16.

Structure based classification for bile salt export pump (BSEP) inhibitors using comparative structural modeling of human BSEP.

Jain S, Grandits M, Richter L, Ecker GF.

J Comput Aided Mol Des. 2017 Jun;31(6):507-521. doi: 10.1007/s10822-017-0021-x. Epub 2017 May 19.

17.

Kinetics for Drug Discovery: an industry-driven effort to target drug residence time.

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.

Drug Discov Today. 2017 Jun;22(6):896-911. doi: 10.1016/j.drudis.2017.02.002. Epub 2017 Apr 13. Review.

PMID:
28412474
18.

Curated human hyperbilirubinemia data and the respective OATP1B1 and 1B3 inhibition predictions.

Kotsampasakou E, Escher SE, Ecker GF.

Data Brief. 2017 Feb 10;11:204-207. doi: 10.1016/j.dib.2017.02.009. eCollection 2017 Apr.

19.

Predicting Drug-Induced Cholestasis with the Help of Hepatic Transporters-An in Silico Modeling Approach.

Kotsampasakou E, Ecker GF.

J Chem Inf Model. 2017 Mar 27;57(3):608-615. doi: 10.1021/acs.jcim.6b00518. Epub 2017 Mar 8.

20.

Linking organic anion transporting polypeptide 1B1 and 1B3 (OATP1B1 and OATP1B3) interaction profiles to hepatotoxicity - The hyperbilirubinemia use case.

Kotsampasakou E, Escher SE, Ecker GF.

Eur J Pharm Sci. 2017 Mar 30;100:9-16. doi: 10.1016/j.ejps.2017.01.002. Epub 2017 Jan 4.

PMID:
28063966
21.

From linked open data to molecular interaction: studying selectivity trends for ligands of the human serotonin and dopamine transporter.

Zdrazil B, Hellsberg E, Viereck M, Ecker GF.

Medchemcomm. 2016 Sep 14;7(9):1819-1831. Epub 2016 Jul 22.

22.

Combined Simulation and Mutation Studies to Elucidate Selectivity of Unsubstituted Amphetamine-like Cathinones at the Dopamine Transporter.

Seddik A, Geerke DP, Stockner T, Holy M, Kudlacek O, Cozzi NV, Ruoho AE, Sitte HH, Ecker GF.

Mol Inform. 2017 May;36(5-6). doi: 10.1002/minf.201600094. Epub 2016 Nov 8.

PMID:
27860344
23.

Empowering pharmacoinformatics by linked life science data.

Goldmann D, Zdrazil B, Digles D, Ecker GF.

J Comput Aided Mol Des. 2017 Mar;31(3):319-328. doi: 10.1007/s10822-016-9990-4. Epub 2016 Nov 9.

24.

Open PHACTS computational protocols for in silico target validation of cellular phenotypic screens: knowing the knowns.

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.

Medchemcomm. 2016 Jun 1;7(6):1237-1244. Epub 2016 May 11.

25.

Molecular Informatics: From Models to Systems and Beyond.

Baumann K, Ecker GF, Mestres J, Schneider G.

Mol Inform. 2016 Jan;35(1):2. doi: 10.1002/minf.201680133. No abstract available.

PMID:
27491647
26.

Virtual Screening of DrugBank Reveals Two Drugs as New BCRP Inhibitors.

Montanari F, Cseke A, Wlcek K, Ecker GF.

SLAS Discov. 2017 Jan;22(1):86-93. doi: 10.1177/1087057116657513. Epub 2016 Jul 11.

27.

Structural Studies of GABAA Receptor Binding Sites: Which Experimental Structure Tells us What?

Puthenkalam R, Hieckel M, Simeone X, Suwattanasophon C, Feldbauer RV, Ecker GF, Ernst M.

Front Mol Neurosci. 2016 Jun 16;9:44. doi: 10.3389/fnmol.2016.00044. eCollection 2016.

28.

11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.

Fechner U, de Graaf C, Torda AE, Güssregen S, Evers A, Matter H, Hessler G, Richmond NJ, Schmidtke P, Segler MHS, Waller MP, Pleik S, Shea JE, Levine Z, Mullen R, van den Broek K, Epple M, Kuhn H, Truszkowski A, Zielesny A, Fraaije JH, Gracia RS, Kast SM, Bulusu KC, Bender A, Yosipof A, Nahum O, Senderowitz H, Krotzky T, Schulz R, Wolber G, Bietz S, Rarey M, Zimmermann MO, Lange A, Ruff M, Heidrich J, Onlia I, Exner TE, Boeckler FM, Bermudez M, Firaha DS, Hollóczki O, Kirchner B, Tautermann CS, Volkamer A, Eid S, Turk S, Rippmann F, Fulle S, Saleh N, Saladino G, Gervasio FL, Haensele E, Banting L, Whitley DC, Oliveira Santos JS, Bureau R, Clark T, Sandmann A, Lanig H, Kibies P, Heil J, Hoffgaard F, Frach R, Engel J, Smith S, Basu D, Rauh D, Kohlbacher O, Boeckler FM, Essex JW, Bodnarchuk MS, Ross GA, Finkelmann AR, Göller AH, Schneider G, Husch T, Schütter C, Balducci A, Korth M, Ntie-Kang F, Günther S, Sippl W, Mbaze LM, Ntie-Kang F, Simoben CV, Lifongo LL, Ntie-Kang F, Judson P, Barilla J, Lokajíček MV, Pisaková H, Simr P, Kireeva N, Petrov A, Ostroumov D, Solovev VP, Pervov VS, Friedrich NO, Sommer K, Rarey M, Kirchmair J, Proschak E, Weber J, Moser D, Kalinowski L, Achenbach J, Mackey M, Cheeseright T, Renner G, Renner G, Schmidt TC, Schram J, Egelkraut-Holtus M, van Oeyen A, Kalliokoski T, Fourches D, Ibezim A, Mbah CJ, Adikwu UM, Nwodo NJ, Steudle A, Masek BB, Nagy S, Baker D, Soltanshahi F, Dorfman R, Dubrucq K, Patel H, Koch O, Mrugalla F, Kast SM, Ain QU, Fuchs JE, Owen RM, Omoto K, Torella R, Pryde DC, Glen R, Bender A, Hošek P, Spiwok V, Mervin LH, Barrett I, Firth M, Murray DC, McWilliams L, Cao Q, Engkvist O, Warszycki D, Śmieja M, Bojarski AJ, Aniceto N, Freitas A, Ghafourian T, Herrmann G, Eigner-Pitto V, Naß A, Kurczab R, Bojarski AJ, Lange A, Günther MB, Hennig S, Büttner FM, Schall C, Sievers-Engler A, Ansideri F, Koch P, Stehle T, Laufer S, Böckler FM, Zdrazil B, Montanari F, Ecker GF, Grebner C, Hogner A, Ulander J, Edman K, Guallar V, Tyrchan C, Ulander J, Tyrchan C, Klute W, Bergström F, Kramer C, Nguyen QD, Frach R, Kibies P, Strohfeldt S, Böttcher S, Pongratz T, Horinek D, Kast SM, Rupp B, Al-Yamori R, Lisurek M, Kühne R, Furtado F, van den Broek K, Wessjohann L, Mathea M, Baumann K, Mohamad-Zobir SZ, Fu X, Fan TP, Bender A, Kuhn MA, Sotriffer CA, Zoufir A, Li X, Mervin L, Berg E, Polokoff M, Ihlenfeldt WD, Ihlenfeldt WD, Pretzel J, Alhalabi Z, Fraczkiewicz R, Waldman M, Clark RD, Shaikh N, Garg P, Kos A, Himmler HJ, Sandmann A, Jardin C, Sticht H, Steinbrecher TB, Dahlgren M, Cappel D, Lin T, Wang L, Krilov G, Abel R, Friesner R, Sherman W, Pöhner IA, Panecka J, Wade RC, Bietz S, Schomburg KT, Hilbig M, Rarey M, Jäger C, Wieczorek V, Westerhoff LM, Borbulevych OY, Demuth HU, Buchholz M, Schmidt D, Rickmeyer T, Krotzky T, Kolb P, Mittal S, Sánchez-García E, Nogueira MS, Oliveira TB, da Costa FB, Schmidt TJ.

J Cheminform. 2016 Apr 26;8(Suppl 1):18. doi: 10.1186/s13321-016-0119-5. No abstract available.

29.

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).

Schwarz T, Montanari F, Cseke A, Wlcek K, Visvader L, Palme S, Chiba P, Kuchler K, Urban E, Ecker GF.

ChemMedChem. 2016 Jun 20;11(12):1380-94. doi: 10.1002/cmdc.201500592. Epub 2016 Mar 10.

30.

Selectivity profiling of BCRP versus P-gp inhibition: from automated collection of polypharmacology data to multi-label learning.

Montanari F, Zdrazil B, Digles D, Ecker GF.

J Cheminform. 2016 Feb 4;8:7. doi: 10.1186/s13321-016-0121-y. eCollection 2016.

31.

Flagging Drugs That Inhibit the Bile Salt Export Pump.

Montanari F, Pinto M, Khunweeraphong N, Wlcek K, Sohail MI, Noeske T, Boyer S, Chiba P, Stieger B, Kuchler K, Ecker GF.

Mol Pharm. 2016 Jan 4;13(1):163-71. doi: 10.1021/acs.molpharmaceut.5b00594. Epub 2015 Dec 21.

32.

Binding Mode Selection Determines the Action of Ecstasy Homologs at Monoamine Transporters.

Sandtner W, Stockner T, Hasenhuetl PS, Partilla JS, Seddik A, Zhang YW, Cao J, Holy M, Steinkellner T, Rudnick G, Baumann MH, Ecker GF, Newman AH, Sitte HH.

Mol Pharmacol. 2016 Jan;89(1):165-75. doi: 10.1124/mol.115.101394. Epub 2015 Oct 30.

33.

Refinement of the Central Steps of Substrate Transport by the Aspartate Transporter GltPh: Elucidating the Role of the Na2 Sodium Binding Site.

Venkatesan S, Saha K, Sohail A, Sandtner W, Freissmuth M, Ecker GF, Sitte HH, Stockner T.

PLoS Comput Biol. 2015 Oct 20;11(10):e1004551. doi: 10.1371/journal.pcbi.1004551. eCollection 2015 Oct.

34.

Identification of Novel Inhibitors of Organic Anion Transporting Polypeptides 1B1 and 1B3 (OATP1B1 and OATP1B3) Using a Consensus Vote of Six Classification Models.

Kotsampasakou E, Brenner S, Jäger W, Ecker GF.

Mol Pharm. 2015 Dec 7;12(12):4395-404. doi: 10.1021/acs.molpharmaceut.5b00583. Epub 2015 Nov 2.

35.

A heterocyclic compound CE-103 inhibits dopamine reuptake and modulates dopamine transporter and dopamine D1-D3 containing receptor complexes.

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.

Neuropharmacology. 2016 Mar;102:186-96. doi: 10.1016/j.neuropharm.2015.07.039. Epub 2015 Sep 25.

PMID:
26407764
36.

Medicinal chemistry in the era of big data.

Richter L, Ecker GF.

Drug Discov Today Technol. 2015 Jul;14:37-41. doi: 10.1016/j.ddtec.2015.06.001. Epub 2015 Jul 14. Review.

PMID:
26194586
37.

Identification of the First Highly Subtype-Selective Inhibitor of Human GABA Transporter GAT3.

Damgaard M, Al-Khawaja A, Vogensen SB, Jurik A, Sijm M, Lie ME, Bæk MI, Rosenthal E, Jensen AA, Ecker GF, Frølund B, Wellendorph P, Clausen RP.

ACS Chem Neurosci. 2015 Sep 16;6(9):1591-9. doi: 10.1021/acschemneuro.5b00150. Epub 2015 Jul 23.

PMID:
26154082
38.

Integrative Modeling Strategies for Predicting Drug Toxicities at the eTOX Project.

Sanz F, Carrió P, López O, Capoferri L, Kooi DP, Vermeulen NP, Geerke DP, Montanari F, Ecker GF, Schwab CH, Kleinöder T, Magdziarz T, Pastor M.

Mol Inform. 2015 Jun;34(6-7):477-84. doi: 10.1002/minf.201400193. Epub 2015 Jun 11.

PMID:
27490391
39.

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.

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.

Mutat Res. 2015 Jul;777:79-90. doi: 10.1016/j.mrfmmm.2015.04.011. Epub 2015 May 5.

PMID:
25989051
40.

The ABC of Phytohormone Translocation.

Hellsberg E, Montanari F, Ecker GF.

Planta Med. 2015 Apr;81(6):474-87. doi: 10.1055/s-0035-1545880. Epub 2015 Apr 23. Review.

PMID:
25905596
41.

Structure activity relationship of selective GABA uptake inhibitors.

Vogensen SB, Jørgensen L, Madsen KK, Jurik A, Borkar N, Rosatelli E, Nielsen B, Ecker GF, Schousboe A, Clausen RP.

Bioorg Med Chem. 2015 May 15;23(10):2480-8. doi: 10.1016/j.bmc.2015.03.060. Epub 2015 Mar 30.

PMID:
25882526
42.

Novel scaffolds for modulation of TRPV1 identified with pharmacophore modeling and virtual screening.

Goldmann D, Pakfeifer P, Hering S, Ecker GF.

Future Med Chem. 2015;7(3):243-56. doi: 10.4155/fmc.14.168.

43.

Prediction of drug-ABC-transporter interaction--Recent advances and future challenges.

Montanari F, Ecker GF.

Adv Drug Deliv Rev. 2015 Jun 23;86:17-26. doi: 10.1016/j.addr.2015.03.001. Epub 2015 Mar 11. Review.

44.

A binding mode hypothesis of tiagabine confirms liothyronine effect on γ-aminobutyric acid transporter 1 (GAT1).

Jurik A, Zdrazil B, Holy M, Stockner T, Sitte HH, Ecker GF.

J Med Chem. 2015 Mar 12;58(5):2149-58. doi: 10.1021/jm5015428. Epub 2015 Feb 26.

45.

The application of the open pharmacological concepts triple store (open PHACTS) to support drug discovery research.

Ratnam J, Zdrazil B, Digles D, Cuadrado-Rodriguez E, Neefs JM, 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.

PLoS One. 2014 Dec 18;9(12):e115460. doi: 10.1371/journal.pone.0115460. eCollection 2014.

46.

'Second-generation' mephedrone analogs, 4-MEC and 4-MePPP, differentially affect monoamine transporter function.

Saha K, Partilla JS, Lehner KR, Seddik A, Stockner T, Holy M, Sandtner W, Ecker GF, Sitte HH, Baumann MH.

Neuropsychopharmacology. 2015 May;40(6):1321-31. doi: 10.1038/npp.2014.325. Epub 2014 Dec 15.

47.

A multivariate approach linking reported side effects of clinical antidepressant and antipsychotic trials to in vitro binding affinities.

Michl J, Scharinger C, Zauner M, Kasper S, Freissmuth M, Sitte HH, Ecker GF, Pezawas L.

Eur Neuropsychopharmacol. 2014 Sep;24(9):1463-74. doi: 10.1016/j.euroneuro.2014.06.013. Epub 2014 Jul 3.

48.

Computational models for predicting the interaction with ABC transporters.

Pinto M, Digles D, Ecker GF.

Drug Discov Today Technol. 2014 Jun;12:e69-77. doi: 10.1016/j.ddtec.2014.03.007. Review.

PMID:
25027377
49.

Transporter taxonomy - a comparison of different transport protein classification schemes.

Viereck M, Gaulton A, Digles D, Ecker GF.

Drug Discov Today Technol. 2014 Jun;12:e37-46. doi: 10.1016/j.ddtec.2014.03.004.

PMID:
25027374
50.

Transmembrane drug transporter - taxonomy, assays, and their role in drug discovery.

Ecker GF.

Drug Discov Today Technol. 2014 Jun;12:e35-6. doi: 10.1016/j.ddtec.2014.04.002. No abstract available.

PMID:
25027373

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