Protein–ligand docking and structure-based drug design

Protein-ligand docking and de novo drug design have become increasingly important tools in aiding the drug design process, particularly with the recent increase in the number of pharmaceutically relevant macromolecular structures that have become available. Here, we review current methods and their applications, and highlight some recent successes in structure-based drug design.

Keywords: virtual screening; de novo drug design; scoring functions; docking search procedures