A 3-Dimensional Journey Into
Protein Structures
Drug The Bug is an interactive 3-dimensional projection installation which illustrates computational approaches used in structural biology and the drug discovery process in an easy and intuitive way.
Biological macromolecules are essential for most processes in living cells. Therefore, a detailed understanding of their structure and function leads to a broad spectrum of applications in life-science research, ranging from functional characterization of novel proteins to applications in drug design and protein engineering.
Visualizing protein structures and protein-ligand interactions is an important aspect of learning how proteins are built and how they perform their biological function. Modern computer graphics and intuitive means to interact with these virtual representations greatly facilitate this process. Although visualization tools have significantly improved over the last decades, systems to interact with those tools in an intuitive and natural way are largely missing. Therefore, we have developed "Drug The Bug" – a 3D projection display installation with intuitive, interactive structure manipulation capabilities. The system is built upon OpenStructure, our open-source molecular modeling and visualization framework and allows to user to use natural human movements to interact intuitively with the computational representation of complex biological systems.
The Drug The Bug system demonstrates the basic ideas of structure based drug design approaches. Within the application, known protein-ligand complex structures are displayed and the user interactively manipulates position and orientation of the ligand with the aim of finding the orientation which fits best into the binding pocket of the target protein. Along this process, the user is guided by visual representations of estimates of binding affinities represented by geometric complementarity and electrostatic interactions. In addition, unfavourable steric clashes are reported to the user through haptic feedback. This resembles a simplified version of the algorithms behind molecular docking programs, commonly used in structure based drug discovery.
The installation has been exhibited to the general public on several occasions and is being used for teaching of undergraduate students. The project has been very well received by an audience across a wide range of age, computer experience and scientific or technical education. The barrier that was observed in previous experiments, where a standard computer mouse was used, was reduced substantially. Indeed, many users completely forgot about the device, while being fully immersed into the virtual world.