Publications, Patents, Books and Book Chapters
2018
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
Schuetz, DA, Seidel, T, Garon, A, Martini, R, Körbel, M, Ecker, GF & Langer, T 2018, 'GRAIL: GRids of phArmacophore Interaction fieLds' Journal of Chemical Theory and Computation. DOI: 10.1021/acs.jctc.8b00495
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
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
Kotsampasakou, E, Jain, S, Digles, D & Ecker, GF 2018, Transporters in Hepatotoxicity. in Computational Toxicology: Risk Assessment for Chemicals. Wiley, pp. 145-174. DOI: 10.1002/9781119282594.ch6
Slenter, DN, Kutmon, M, Hanspers, K, Riutta, A, Windsor, J, Nunes, N, Mélius, J, Cirillo, E, Coort, SL, Digles, D, Ehrhart, F, Giesbertz, P, Kalafati, M, Martens, M, Miller, R, Nishida, K, Rieswijk, L, Waagmeester, A, Eijssen, LMT, Evelo, CT, Pico, AR & Willighagen, EL 2018, 'WikiPathways: a multifaceted pathway database bridging metabolomics to other omics research' Nucleic Acids Research, vol 46, no. D1, pp. D661–D667. DOI: 10.1093/nar/gkx1064
Jain, S, Kotsampasakou, E & Ecker, GF 2018, 'Comparing the performance of meta-classifiers-a case study on selected imbalanced data sets relevant for prediction of liver toxicity' Journal of Computer-Aided Molecular Design, vol 32, no. 5, pp. 583-590. DOI: 10.1007/s10822-018-0116-z
Schuetz, DA, Richter, L, Amaral, M, Grandits, M, Graedler, U, Musil, D, Buchstaller, H-P, Eggenweiler, H-M, Frech, M & Ecker, GF 2018, 'Ligand Desolvation steers on-rate and impacts Drug Residence Time of Heat shock protein 90 (Hsp90) Inhibitors' Journal of Medicinal Chemistry, vol 61, no. 10, pp. 4397–4411. DOI: 10.1021/acs.jmedchem.8b00080