We are addressing fundamental biological and biomedical questions by integrating large-scale data analyses, bioactivity profiling, and computational modeling (both ligand- and structure-based). By applying computational molecular design techniques together with data science approaches, a timely and effective way of utilizing the available (open) data to answer the biomedical question is always part of our research strategy. Putting the question from the molecular level into a larger (data) context delivers a more comprehensive picture of the biological event.
Latest Research
Data-Driven Ensemble Docking to Map Molecular Interactions of Steroid Analogs with Hepatic Organic Anion Transporting Polypeptides.
Alzbeta Tuerkova, Orsolya Ungvári, Réka Laczkó-Rigó, Erzsébet Mernyák, Gergely Szakács, Csilla Özvegy-Laczka, and Barbara Zdrazil*
J. Chem. Inf. Model. 2021, XXXX, XXX, XXX-XXXPublication Date:June 9, 2021 https://doi.org/10.1021/acs.jcim.1c00362 © 2021 The Authors. Published by American Chemical Society
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