Senior scientist
Melanie Grandits is senior scientist at the Division of Pharmaceutical Chemistry at the University of Vienna. She is a biotechnologist by training and did her PhD studies in Computational Biology in the field of molecular dynamics simulations. She started her Postdoctoral Research within the K4DD project, where she investigated the kinetics of compounds with the human P-glycoprotein. At the moment she is involved in the eTransafe project, building classification models of transport proteins using machine learning approaches.
Publications
Smajic A, Grandits M, Ecker GF. Using Jupyter Notebooks for re-training machine learning models. Journal of Cheminformatics. 2022 Aug 13;14(1):54. doi: 10.1186/s13321-022-00635-2
Brecklinghaus T, Albrecht W, Kappenberg F, Duda J, Vartak N, Edlund K et al. The hepatocyte export carrier inhibition assay improves the separation of hepatotoxic from non-hepatotoxic compounds. Chemico-Biological Interactions. 2022 Jan 5;351:109728. doi: 10.1016/j.cbi.2021.109728
Superti-Furga G, Lackner D, Wiedmer T, Ingles-Prieto A, RESOLUTE consortium, Steppan C. The RESOLUTE consortium: unlocking SLC transporters for drug discovery. Nature Reviews. Drug Discovery. 2020 Apr 7;19(7):429-430. doi: 10.1038/d41573-020-00056-6
Montanari F, Knasmüller B, Kohlbacher S, Hillisch C, Baierová C, Grandits M et al. Vienna LiverTox Workspace-A Set of Machine Learning Models for Prediction of Interactions Profiles of Small Molecules With Transporters Relevant for Regulatory Agencies. Frontiers in Chemistry. 2020 Jan 1;7:899. doi: 10.3389/fchem.2019.00899
Jain S, Grandits M, Ecker GF. Interspecies comparison of putative ligand binding sites of human, rat and mouse P-glycoprotein. European Journal of Pharmaceutical Sciences. 2018 Sep 15;122:134-143. Epub 2018 Jun 22. doi: 10.1016/j.ejps.2018.06.022