Visual Analysis of Protein-Ligand Interactions

• Applicants: Professor Dr. Michael Krone; Professor Dr. Timo Ropinski
• Subject Area: Structural Biology ; Image and Language Processing, Computer Graphics and Visualisation, Human Computer Interaction, Ubiquitous and Wearable Computing
• Term: from 2018 to 2022
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 391088465

The visual analysis of protein structures has been researched in several projects within the past few years. While molecular structures are relevant, it is necessary to focus on both interaction partners and to also take into account their physico-chemical properties in order to understand protein interactions. Thus, within this research project, we plan to enable the visual analysis of protein-ligand interactions as captured in state-of-the-art simulations by focusing on these properties. The main goal is to make these time-dependent data sets better accessible for protein designers, and help them to develop adaptions that enable a more efficient interaction. In particular we will develop novel visualization techniques which convey the relevant properties by means of abstract representations as well as structural embeddings. We will further develop these techniques for a visual comparison of different interactions, which eventually enable us to develop domain-centered immersive visual analytics approaches. We will evaluate our methods together with domain experts in order to ensure their effectiveness for the visual analysis of protein-ligand interactions.

• DFG Programme: Research Grants
• International Connection: Czech Republic
• Partner Organisation: Czech Science Foundation
• Cooperation Partner: Dr. Barbora Kozlikova