A new application of DrugScore is reported in which the knowledge-based pair potentials
serve as objective function in docking optimizations. The Lamarckian genetic algorithm of …

Many available methods aimed at incorporating the receptor flexibility in ligand docking are
computationally expensive, require a high level of user intervention, and were tested only on …

Docking molecules into their respective 3D macromolecular targets is a widely used method
for lead optimization. However, the best known docking algorithms often fail to position the …

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 …

Molecular docking is a key tool in structural molecular biology and computer-assisted drug
design. The goal of ligand—protein docking is to predict the predominant binding mode (s) …

Docking functions are believed to be the essential component of docking algorithms. Both
physically and statistically based functions have been proposed, but there is no consensus …

Docking is a computational technique that samples conformations of small molecules in
protein binding sites; scoring functions are used to assess which of these conformations best …

There is currently great interest in comparing protein–ligand docking programs. A review of
recent comparisons shows that it is difficult to draw conclusions of general applicability …

Highlights•The development and trend of global protein–protein docking was briefly
reviewed.•18 global docking/scoring protocols were assessed on the latest docking …

Computational tools are essential in the drug design process, especially in order to take
advantage of the increasing numbers of solved X-ray and NMR protein–ligand structures …