One of the basic problems of today’s modern drug research is the opposite duality of computational speed and accuracy. With the performing of fast, but coarse computations on a large number of molecules it is possible the carrying out of high troughput screenings (HTS). The results obtained this way are not accurate and reliable, so these HTS results should be supplemented with more accurate computations. Today the different methods are not properly validated, for this reason it is necessary to determine an accuracy matrix for the reliability of the “in silico” methods, before we would be able to automatize the drug design process.

All drug discovery companies must implement effective drug discovery informatics systems to remain competitive. Such systems are necessary to ensure that all relevant corporate data is preserved and rendered readily available to the scientists carrying out the research. Because of this common need, most drug discovery companies are faced with the question of "build" vs. "buy" with regard to their informatics systems.

Computational technology in modern medicine is manifold. It includes instrumentation, imaging and graphical presentation, wide-band data-transmission, software development, man-machine communication but beyond all of these, it includes techniques of Molecular Medicine.

Molecular Medicine is concerned with the health and diseases at the molecular level, including all aspects of Biochemistry, Pharmacology and Pharmacy with special focus on the drug discovery process. The analysis of many processes can be automated nowadays with the aid of information technology(IT), which includes High Performance Computing (HPC) and sophisticated programming. The Drug Discovery process is typical of such processes. The development of a single marketable Drug is requiring some 5000 researchers and appropriate amount of equipment for at least 10 but usually 12 years. The cost of such a process, leading to one drug, requires an investment amounting to one billion (i.e. 10 to the 9th) dollars. The overall process is illustrated in Figure 1.