BALLView at CeBIT 2011

BALLView - Distributed Drug Design

For real-world studies in the life sciences, such as drug design, researchers are often spread out over several locations around the globe. Often, the data to be shared in a meeting is too large to be sent, is of a confidential nature, or the computational resources of the receiver are insufficient. In fact, drug development requires an highly precise visualization of and extensive computations on huge data sets. In computer aided drug design, researchers rely on an accurate and intuitive spatial perception of the molecular geometry and chemical composition. A small molecule is designed to fit -geometrically as well as chemically - into a well-defined region of a target molecule like a key fits into a lock. The development of novel visualization techniques that aid three-dimensional spatial perception on a two-dimensional screen thus plays a central role.

To this end, Bioinformaticians from Saarland University and the University of Tuebingen have developed the open-source molecular viewing and modelling tool BALLView. Due to an ongoing cooperation with the chair for Computer Graphics of Saarland University, BALLView is the only fully featured molecular modelling tool with real time ray tracing capabilities, allowing unprecedented image quality.

In a joint research project of Saarland University, the Intel Visual Computing Institute (Intel VCI) and the German Research Center for Artificial Intelligence (DFKI), BALLView is now complemented with a collaborative modelling component. High quality molecular visualization and defined workflows for common modelling tasks will be provided to cooperation partners via the internet to discuss and work on the same molecular instance.  The chair for Computer Graphics of Saarland University has already integrated XML3D in common webbrowsers, which allows to visualize complex three-dimensional graphics using standard tools installed on any desktop pc. Consequently, it was possible for the first time, to share three-dimensional molecular structures from a running BALLView instance with numerous users of a webpage.

At CeBIT 2011, visitors can test the prototype of these collaborative modelling tools in BALLView as well as the interactive 3D pharmaceutical lab.