Databases future role

Concluding Remarks The Future Role of Crystallographic Databases... 

Patient databases with genetic profiles, e.g. for cardiovascular diseases, diabetes, cancer, etc. may play an important role in the future for individual health care, by integrating personal genetic profile into diagnosis, despite obvious ethical problems. The goal is to analyse a patient s individual genetic profile and compare it with a collection of reference profiles and other related information. This may improve individual diagnosis, prophylaxis, and therapy. 

Building up expertise in this field, EMBL with its data library is well positioned to play an important European role in estabfishing a reference DNA array and SAGE database. In the future, the micro-array technology will be developed also for proteins, applying miniaturization, nanotechnology, micro-fabricated devices and reaction chambers. 

As the physical database increases, it can be expected that compnter calculation of molecular conformations will play an increasing role in this chemistry. From the beginning, molecnlar orbital calculations have played a strong role in assessing the nature of the metal -metal bond. While molecnlar mechanics calculations have played a large role in organic chemistry and biochemistry, they have yet to play a prominent role in metal metal bonded chemistry. It can be anticipated that this area will experience rapid development in the near future. 

Data mining of chemical databases is still at its very early stage. Nevertheless, as a result of the data explosion in pharmaceutical industry, it is expected that data mining techniques will play an increasingly important role in the drug discovery process. Future studies may include, for example, the definition of chemical space, the validation of various algorithms (206), and the representation of extremely large virtual databases (207). 

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