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
Showing entries 1 - 11 out of 11
Grandits M, Ecker GF. Ligand- and Structure-based Approaches for Transmembrane Transporter Modeling. Current drug research reviews. 2024;16(2):81-93. Epub 2023. doi: 10.2174/2589977515666230508123041
Smajić A, Grandits M, Ecker GF. Privacy-preserving techniques for decentralized and secure machine learning in drug discovery. Drug Discovery Today. 2023 Dec;28(12):1-8. 103820. Epub 2023 Nov 5. doi: 10.1016/j.drudis.2023.103820
van der Noord VE, van der Stel W, Louwerens G, Verhoeven D, Kuiken HJ, Lieftink C et al. Systematic screening identifies ABCG2 as critical factor underlying synergy of kinase inhibitors with transcriptional CDK inhibitors. Breast Cancer Research. 2023;25(1):51. 51. doi: 10.1186/s13058-023-01648-x
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 Sept 15;122:134-143. Epub 2018 Jun 22. doi: 10.1016/j.ejps.2018.06.022
Ecker G, Knasmueller B, Neckam B, Grandits M, Dangl A. ToxPHACTS - Data driven decision support for toxicologists. American Chemical Society. Abstracts of Papers (at the National Meeting). 2018 Aug 19;256.
Schuetz DA, Richter L, Amaral M, Grandits M, Graedler U, Musil D et al. Ligand Desolvation steers on-rate and impacts Drug Residence Time of Heat shock protein 90 (Hsp90) Inhibitors. Journal of Medicinal Chemistry. 2018 May 24;61(10):4397–4411. doi: 10.1021/acs.jmedchem.8b00080
Jain S, Grandits M, Richter L, Ecker GF. Structure based classification for bile salt export pump (BSEP) inhibitors using comparative structural modeling of human BSEP. Journal of Computer-Aided Molecular Design. 2017 Jun;31(6):507-521. doi: 10.1007/s10822-017-0021-x