When studying multi-body protein complexes, biochemists use computational tools that can suggest hundreds or thousands of their possible spatial configurations. However, it is not feasible to experimentally verify more than only a very small subset of them. In this paper, we propose a novel multiscale visual drilldown approach that was designed in tight collaboration with proteomic experts, enabling a systematic exploration of the configuration space. Our approach takes advantage of the hierarchical structure of the data -- from the whole ensemble of protein complex configurations to the individual configurations, their contact interfaces, and the interacting amino acids. Our new solution is based on interactively linked 2D and 3D views for individual hierarchy levels and at each level, we offer a set of selection and filtering operations enabling the user to narrow down the number of configurations that need to be manually scrutinized. Furthermore, we offer a dedicated filter interface, which provides the users with an overview of the applied filtering operations and enables them to examine their impact on the explored ensemble. This way, we maintain the history of the exploration process and thus enable the user to return to an earlier point of the exploration. We demonstrate the effectiveness of our approach on two case studies conducted by collaborating proteomic experts.
In our case, we were not only concerned with designing proper visual representations of the individual hierarchy levels of large ensembles of multi-body complexes, but also with how to interactively explore and filter these ensembles to support the identification of biochemically most relevant instances. @cite_34 focus on the problem of interactive visual steering of hierarchical simulation ensembles. In their substantially different application case, they also deal with linking representations on different levels of detail as well as with the challenge that the ensemble can grow during the exploration process.
@cite_34
2186401311
Multi-level simulation models, i.e., models where different components are simulated using sub-models of varying levels of complexity, belong to the current state-of-the-art in simulation. The existing analysis practice for multi-level simulation results is to manually compare results from different levels of complexity, amounting to a very tedious and error-prone, trial-and-error exploration process. In this paper, we introduce hierarchical visual steering, a new approach to the exploration and design of complex systems. Hierarchical visual steering makes it possible to explore and analyze hierarchical simulation ensembles at different levels of complexity. At each level, we deal with a dynamic simulation ensemble  the ensemble grows during the exploration process. There is at least one such ensemble per simulation level, resulting in a collection of dynamic ensembles, analyzed simultaneously. The key challenge is to map the multi-dimensional parameter space of one ensemble to the multi-dimensional parameter space of another ensemble (from another level). In order to support the interactive visual analysis of such complex data we propose a novel approach to interactive and semi-automatic parameter space segmentation and comparison. The approach combines a novel interaction technique and automatic, computational methods  clustering, concave hull computation, and concave polygon overlapping  to support the analysts in the cross-ensemble parameter space mapping. In addition to the novel parameter space segmentation we also deploy coordinated multiple views with standard plots. We describe the abstract analysis tasks, identified during a case study, i.e., the design of a variable valve