Molecular docking has become an important common component of the drug discovery
toolbox, and its relative low-cost implications and perceived simplicity of use has stimulated …

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 …

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

The continuous approval of covalent drugs in recent years for the treatment of diseases has
led to an increased search for covalent agents by medicinal chemists and computational …

Molecular Docking is used to positioning the computer-generated 3D structure of small
ligands into a receptor structure in a variety of orientations, conformations and positions …

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

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 …

Molecular docking has become an important component of the drug discovery process.
Since first being developed in the 1980s, advancements in the power of computer hardware …

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 …

Accelerating the drug discovery process requires predictive computational protocols
capable of reducing or simplifying the synthetic and/or combinatorial challenge. Docking …