Structure-based virtual screening protocols

Virtual screening techniques continue to play an important role within the pharmaceutical industry lead discovery process. A core element of these technologies encompasses the ability to virtually screen compound databases in three-dimensional (3-D) target active sites (structure-based virtual screening (SVS)). Reviewed are the latest developments within SVS, with particular emphasis on new technology and validation experiments. Examples of successful SVS application are highlighted, together with studies illustrating current technology limitations. New methods for scoring ligand-protein binding interactions are discussed, including the latest developments in ligand interaction sampling technology.