Molecular docking methodology explores the behavior of small molecules in the binding site
of a target protein. As more protein structures are determined experimentally using X-ray …

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 …

The last few years have seen the development of numerous deep learning-based protein–
ligand docking methods. They offer huge promise in terms of speed and accuracy. However …

As one of the most popular computational approaches in modern structure-based drug
design, molecular docking can be used not only to identify the correct conformation of a …

Dihydropteroate synthase (DHPS) is the target of the sulfonamide class of antibiotics and
has been a validated antibacterial drug target for nearly 70 years. The sulfonamides target …

Carbohydrates are abundant naturally occurring biomolecules that play essential roles in a
wide variety of biological processes. In this paper, we describe the synthesis of a series of …

Docking is one of the most commonly used techniques in drug design. It is used for both
identifying correct poses of a ligand in the binding site of a protein as well as for the …

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

Molecular docking programs are widely used modeling tools for predicting ligand binding
modes and structure based virtual screening. In this study, six molecular docking programs …

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 …