Structure-based drug design novel lead structures

Clearly, identification of resistance mechanisms and of potential intracellular targets all lead to information which would be very useful for the development of novel anti-infective drugs by peptide-based design, once the structure of these targets is known. In addition, identification of transport proteins that may... 

This chapter has reviewed the basic principles of computer-aided drug design, and several strategies of how it can be successfully integrated with combinatorial chemistry to develop highly effective site-focused libraries. Diversity plays a key role, as the more diverse set of compounds tested that fit the site-focused criteria, the more information is retrieved to improve the site-focused definition, which further directs the search in diversity space. In addition, if good hits are found, the information can be fed back to find compounds close in diverse space to the hit. This new paradigm for structure-based combinatorial chemistry should provide a powerful tool for rapid discovery of novel, potent lead compounds in the years to come. 

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