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

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 …

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 …

The majority of drug targets for small molecule therapeutics are proteins whose three-
dimensional structure is not known to sufficient resolution to permit structure-based design …

Docking is now routine in virtual screening or lead optimization for drug screening and
design. The number of papers related to docking has dramatically increased over the past …

This study addresses a number of topical issues around the use of protein− ligand docking
in virtual screening. We show that, for the validation of such methods, it is key to use focused …

Molecular docking is a process through which small molecules are docked into the
macromolecular structures for scoring its complementary values at the binding sites. It is a …

Structure-based drug discovery (SBDD) is becoming an essential tool in assisting fast and
cost-efficient lead discovery and optimization. The application of rational, structure-based …

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 …

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