Publications, Patents, Books and Book Chapters
2019
Hellsberg, E, Ecker, G, Weinzinger, A & Forrest, LR 2019, 'A structural model of the human serotonin transporter in an outward-occluded state', PLoS ONE, vol. 14, no. 6, e0217377. doi.org/10.1371/journal.pone.0217377
Kickinger, S, Hellsberg, E, Frølund, B, Schousboe, A, Ecker, GF & Wellendorph, P 2019, 'Structural and molecular aspects of betaine-GABA transporter 1 (BGT1) and its relation to brain function', Neuropharmacology. doi.org/10.1016/j.neuropharm.2019.05.021
Niello, M, Cintulova, D, Hellsberg, E, Jäntsch, K, Holy, M, Ayatollahi, LH, Cozzi, NV, Freissmuth, M, Sandtner, W, Ecker, GF, Mihovilovic, MD & Sitte, HH 2019, 'para-Trifluoromethyl-methcathinone is an allosteric modulator of the serotonin transporter', Neuropharmacology. doi.org/10.1016/j.neuropharm.2019.04.021
Windt, T, Tóth, S, Patik, I, Sessler, J, Kucsma, N, Szepesi, Á, Zdrazil, B, Özvegy-Laczka, C & Szakács, G 2019, 'Identification of anticancer OATP2B1 substrates by an in vitro triple-fluorescence-based cytotoxicity screen', Archives of Toxicology, vol. 93, no. 4, pp. 953–964. doi.org/10.1007/s00204-019-02417-6
Türková, A & Zdrazil, B 2019, 'Current Advances in Studying Clinically Relevant Transporters of the Solute Carrier (SLC) Family by Connecting Computational Modeling and Data Science', Computational and Structural Biotechnology Journal, vol. 17, pp. 390-405. doi.org/10.1016/j.csbj.2019.03.002
Schuetz, DA, Bernetti, M, Bertazzo, M, Musil, D, Eggenweiler, HM, Recanatini, M, Masetti, M, Ecker, GF & Cavalli, A 2019, 'Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics', Journal of Chemical Information and Modeling, vol. 59, no. 1, pp. 535-549. doi.org/10.1021/acs.jcim.8b00614
Jain, S & Ecker, GF 2019, In silico approaches to predict drug-transporter interaction profiles: Data mining, model generation, and link to cholestasis. in Methods in Molecular Biology. Methods in Molecular Biology, vol. 1981, Humana Press, Inc., pp. 383-396. doi.org/10.1007/978-1-4939-9420-5_26
Kickinger, S, Hellsberg, E, Jain, S & Ecker, GF 2019, Linked open data: Ligand-transporter interaction profiling and beyond. in Methods in Pharmacology and Toxicology. Methods in Pharmacology and Toxicology, Humana Press, Inc., pp. 405-417. doi.org/10.1007/7653_2018_13
2018
Tuerkova, A, Jain, S & Zdrazil, B 2018, 'Integrative Data Mining, Scaffold Analysis, and Sequential Binary Classification Models for Exploring Ligand Profiles of Hepatic Organic Anion Transporting Polypeptides (OATPs)', Journal of Chemical Information and Modeling. doi.org/10.1021/acs.jcim.8b00466
Miller, RA, Woollard, P, Willighagen, EL, Digles, D, Kutmon, M, Loizou, A, Waagmeester, A, Senger, S & Evelo, CT 2018, 'Explicit interaction information from WikiPathways in RDF facilitates drug discovery in the Open PHACTS Discovery Platform', F1000Research, vol. 7. doi.org/10.12688/f1000research.13197.1