Drug design field-based techniques

In this chapter, we briefly review various aspects of the chemical information systems used by the chemist for literature and patent searches the field of computer-aided drug design technologies, cheminformatics, as well as other applications. We place special emphases on the ligand-based techniques and only briefly mention the structure-based design technologies. 

Characterisation of the structure and conformation of small biologically active molecules is part of the standard approach to lead generation in drug design studies. In particular, it is now possible to automatically synthesise many thousands of small molecules and then rapidly measure their effects in a given pharmacological test system. The power of such techniques comes from the immense number of compounds which can be generated and screened for activity. Two studies have evaluated HPLC-NMR in the field, one based on a mixture of 27 closely related tripeptides [24] and the other on two separate mixtures of four aromatic compounds and three pentapeptides [25]. 

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