General Discussion of Ligand Design Approaches

It is worth noting that one compound that resulted from using MCDNLG was later selected for preclinical development. This marks one of the few unambiguous success stories reported in the literature for a de novo design program. 

As we have shown, there now exist a wide variety of methods for ligand design, and new methods appear on a regular basis. They involve a range of underlying assumptions about the best way(s) to design structures of potential pharmaceutical interest. The important issues listed at the beginning of this chapter are repeated here  

A receptor site may be represented in various ways, and the raw data may come from high resolution crystal structures or low resolution pharmacophore models. Scoring may be rule based or energy based, and it may be fast and approximate or slow and precise. Some methods systematically try every possibility at every step, whereas others randomly make attempts and keep the ones 

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