Publications, Patents, Books and Book Chapters
2019
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: 10.1021/acs.jcim.8b00614
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: 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: 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: 10.12688/f1000research.13197.1
Jain, S, Grandits, M & Ecker, GF 2018, 'Interspecies comparison of putative ligand binding sites of human, rat and mouse P-glycoprotein' European Journal of Pharmaceutical Sciences, vol. 122, pp. 134-143. DOI: 10.1016/j.ejps.2018.06.022
Siebert, DCB, Wieder, M, Schlener, L, Scholze, P, Boresch, S, Langer, T, Schnürch, M, Mihovilovic, MD, Richter, L, Ernst, M & Ecker, G 2018, 'SAR-Guided Scoring Function and Mutational Validation Reveal the Binding Mode of CGS-8216 at the α1+/γ2- Benzodiazepine Site' Journal of Chemical Information and Modeling, vol. 58, no. 8, pp. 1682-1696. DOI: 10.1021/acs.jcim.8b00199
Digles, D, Dangl, A, Senger, S & Ecker, G 2018, 'Open PHACTS – Semantische Datenintegration für die pharmazeutische Forschung: Open PHACTS – Semantic data integration for pharmaceutical research ' Pharmakon, vol. 6, no. 4, pp. 268-275. DOI: 10.1691/pn.20180026
Zdrazil, B & Guha, R 2018, 'The Rise and Fall of a Scaffold: A Trend Analysis of Scaffolds in the Medicinal Chemistry Literature' Journal of Medicinal Chemistry, vol. 61, no. 11, pp. 4688-4703. DOI: 10.1021/acs.jmedchem.7b00954
Digles, D, Caracoti, A & Jacoby, E 2018, Accessing the Open PHACTS Discovery Platform with Workflow Tools. in Phenotypic Screening. Methods in Molecular Biology, vol. 1787, pp. 183-193. DOI: 10.1007/978-1-4939-7847-2_14
Singh, N & Ecker, GF 2018, 'Insights into the Structure, Function, and Ligand Discovery of the Large Neutral Amino Acid Transporter 1, LAT1' International Journal of Molecular Sciences, vol. 19, no. 5, 19, 1278. DOI: 10.3390/ijms19051278