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 Paper
Structural dissection of 13-epiestrones based on the interaction with human Organic anion-transporting polypeptide, OATP2B1. Laczkó-Rigó R, Jójárt R, Mernyák E, Bakos É, Tuerkova A, Zdrazil B, Özvegy-Laczka C
J Steroid Biochem Mol Biol. 2020 Mar 6;200:105652. doi: 10.1016/j.jsbmb.2020.105652. [Epub ahead of print]
Heat map displaying correlation coefficients of different physico-chemical descriptors with pEC50 values of substituents at position C-2 (A, C) and C-4 (B, D). The intercorrelation of the individual descriptors is given. The more positive the correlation the more darkness in blue cells, the more negative the more darkness in red cells. White color corresponds to no correlation.
News & Activities
Barbara defended her habilitation thesis “Interconnecting Data Sciene and Computational Molecular Design – From data annotation and bioactivity profiling to the analysis of large chemical space” successfully on Dec 16, 2019. Here are some impressions…..
The audience was listening with great interest and we had nice party afterwards.
Barbara with her new Dr. habil. cup that she got as a present from her fantastic colleagues 🙂
