Receptor-based virtual screening has become a viable source of novel leads in the
pharmaceutical industry. The rapidly growing availability of structural information across …

It is usually the first step to find active compounds from existing chemicals for a drug
discovery and development project. Although many pharmaceutical companies have their …

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 …

The docking methods used in structure-based virtual database screening offer the ability to
quickly and cheaply estimate the affinity and binding mode of a ligand for the protein …

Virtual (database) screening (VS) of molecules promises to accelerate the discovery of new
drugs and reduce costs by identifying molecules with high probabilities of binding to a target …

The rapid advances of 3D techniques for the structural determination of proteins and the
development of numerous computational methods and strategies have led to identifying …

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

Recent advances in high-throughput protein structure determination and in computational
chemistry have refocussed attention on virtual screening and fast automated docking …

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 …

With an ever‐increasing number of protein structures being solved by X‐ray crystallography,
the use of protein–ligand docking algorithms to assess candidate ligands for a binding site …