European ScreeningPort Bioinformatics is developing an innovative and commercially-viable software solution for supporting the drug discovery process in the area of assay and virtual screening of active ingredients. The solution application will be unique in the world, as it has only now become possible with the technical availability of grid systems of sufficient capacity. The software provides wholly new ways of saving both cost and time in the medical research sector of the pharmaceuticals industry.

The software has been developed according to operational needs in
Discovery Biology and consists mainly of three components:

• Image Management is based on an OME/OMERO adopted image
  database and integrates the Acapella (PerkinElmer) and A+-software (Evotec AG)
• Integration of the Academic Centre Points through a powerful web-interface
• Virtual Screening platform via a new academic approach

It is nowadays already possible to skip certain of the required biochemical experiments and rely on IT-based analytical methods. These methods are normally described as “in-silico screening”. The software being developed in this project is designed to permit highly automated, IT-based screening using standard component libraries. The application of virtual reality to the kinetics of molecules and proteins, or of even bigger elements of life (cells, organs), always sucks up large amounts of computing power, requiring the use of very high-spec computers arranged in grids in order to perform the tasks involved.

Current grid-based computer systems are capable of solving the problem within a reasonable time-frame, when used in conjunction with newly-developed software.

As a result of the increasing application of structure-based drug design, the visualization of protein-ligand complexes has become an important feature in medicinal chemistry. The large number of experimentally resolved complex structuresand the further development of computer-aided methods like docking or de-novo design establish new possibilities in this field. During lead finding and optimization, a manual investigation of many complexes and their interaction patterns is typically performed. We present an algorithm that automatically generates 2D-protein-ligand diagrams as a possible solution for a transparent visualization.