Melanie Grandits

Dipl.-Ing. Dr. Melanie Grandits, Bakk.techn.

melanie.grandits@univie.ac.at

Senior scientist

Melanie has gained a deep insight into molecular dynamics simulations and docking methods during her doctoral studies. Currently she is using these techniques to study the human P-glycoprotein by investigating the kinetics as part of the K4DD project.

Publications

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;19:429-430. doi.org/10.1038/d41573-020-00056-6

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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. doi.org/10.1016/j.ejps.2018.06.022

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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.

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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;61(10):4397–4411. doi.org/10.1021/acs.jmedchem.8b00080

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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.org/10.1007/s10822-017-0021-x

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