Virtual compound screening in drug discovery

Abstract

Virtual screening (VS) methods are applied in both academia and drug discovery, and can be divided into ligand- and target structure-based approaches. The VS field is still evolving and is characterized by scientific heterogeneity. The value of virtual compound screening for drug discovery is often debated, in particular, given the large investments made in experimental high-throughput screening technologies. The current state-of-the-art in the VS field is discussed. Despite its limitations, VS applications have often succeeded in identifying novel hits including first-in-class active compounds and novel chemotypes. VS has its place in pharmaceutical research, but there is still much room for further improvements including method evaluation and drug discovery applications. The potential of VS is currently underutilized because its complementarity to high-throughput screening is not sufficiently exploited. Building close interfaces between computational and experimental screening would further streamline the hit identification process.