High-throughput docking is an established computational screening approach in drug
design. This methodology enables a rapid identification of biologically active hit compounds …

Ligand-docking-based methods are starting to play a critical role in lead discovery and
optimization, thus resulting in new 'drug-candidates'. They offer the possibility to go beyond …

Docking is commonly applied to drug design efforts, especially high-throughput virtual
screenings of small molecules, to identify new compounds that bind to a given target …

Binding estimation after refinement (BEAR) is a novel automated computational procedure
suitable for correcting and overcoming limitations of docking procedures such as poor …

Exploring protein–ligand interactions is a subject of immense interest, as it provides deeper
insights into molecular recognition, mechanism of interaction and subsequent functions …

Ligand-protein docking is one of the most common techniques used in virtual screening
campaigns. Despite the large number of docking software available, there is still the need of …

Molecular docking is the key ingredient of virtual drug screening, a promising and cost-
effective approach for finding new drugs. A critical limitation of this approach is the …

BEAR (binding estimation after refinement) is a new virtual screening technology based on
the conformational refinement of docking poses through molecular dynamics and prediction …

Stages in a typical drug discovery organization include target selection, hit identification,
lead optimization, preclinical and clinical studies. Hit identification and lead optimization are …

Computational approaches that'dock'small molecules into the structures of macromolecular
targets and'score'their potential complementarity to binding sites are widely used in hit …