De novo drug design: integration of structure-based and ligand-based methods

Structure-based and ligand-based methods are used to derive predictive models in de novo drug design. Structure-based methods rely exclusively on prior knowledge of a protein structure to derive novel ligands, while ligand-based methods are traditionally used when no protein structure is available. Where there is sufficient information, these methods can be used in conjunction to increase the accuracy of simulation and enhance the drug design process. This review presents developments in the integration of these methods for de novo drug design, and recent results from both systems are highlighted.