4.13 – De Novo Design

The value of de novo drug design is assessed within both structure-based and ligand-based formats. Common algorithmic pathways are highlighted for different de novo approaches. Likewise, problems that confront all de novo methods are detailed and form challenges for future research. New developments in de novo design are constantly emerging to confront problems of increasing complexity, such as design of flexing sites and design for selectivity to specific sites within a class of similar proteins.