High-throughput and virtual screening are important components of modern drug discovery
research. Typically, these screening technologies are considered distinct approaches, as
one is experimental and the other is theoretical in nature. However, given their similar tasks
and goals, these approaches are much more complementary to each other than often
thought. Various statistical, informatics and filtering methods have recently been introduced
to foster the integration of experimental and in silico screening and maximize their output in …

In the last decade mass screening strategies became the main source of leads in drug
discovery settings. Although high throughput (HTS) and virtual screening (VS) realize the
same concept the different nature of these lead discovery strategies (experimental vs
theoretical) results that they are typically applied separately. The majority of drug leads are
still identified by hit-to-lead optimization of screening hits. Structural information on the target
as well as on bound ligands, however, make structure-based and ligand-based virtual …