Melanie Grandits

Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors

Doris A. Schuetz, Lars Richter, Marta Amaral et al. · Journal of Medicinal Chemistry · 2018 · 53 citations · Full text

Vienna LiverTox Workspace—A Set of Machine Learning Models for Prediction of Interactions Profiles of Small Molecules With Transporters Relevant for Regulatory Agencies

Floriane Montanari, Bernhard Knasmüller, Stefan M. Kohlbacher et al. · Frontiers in Chemistry · 2020 · 30 citations · Full text

Engineering, Machine Learning Models, Small Molecule-the Inhibition +23

The hepatocyte export carrier inhibition assay improves the separation of hepatotoxic from non-hepatotoxic compounds

Tim Brecklinghaus, Wiebke Albrecht, Franziska Kappenberg et al. · Chemico-Biological Interactions · 2021 · 24 citations · Full text

Structure based classification for bile salt export pump (BSEP) inhibitors using comparative structural modeling of human BSEP

Sankalp Jain, Melanie Grandits, Lars Richter et al. · Journal of Computer-Aided Molecular Design · 2017 · 23 citations · Full text

Interspecies comparison of putative ligand binding sites of human, rat and mouse P-glycoprotein

Sankalp Jain, Melanie Grandits, Gerhard F. Ecker · European Journal of Pharmaceutical Sciences · 2018 · 22 citations · Full text