Data Mining in Drug Discovery and Design

One of the main challenges in drug discovery is to design a new biologically active compound on the basis of previously synthesized molecules and from established quantitative structure–activity relationships. This knowledge is then used to propose new drugs with enhanced biological activity and a better selectivity profile for a specific therapeutic target. Improvements in computer speed and capacity have led to the generation and collection of an enormous amount of data. Thus, the great challenge is to discover useful and understandable patterns from these huge in silico libraries. Therefore, data mining has become a very important research direction; developing data mining tools for drug discovery is the first step set since classical statistical methods are insufficient.

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