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

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, vol 14, no. 9, pp. 4958–4970. 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

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