Molecular docking is a widely-used computational tool for the study of molecular recognition,
which aims to predict the binding mode and binding affinity of a complex formed by two or …

Protein-ligand docking is currently an important tool in drug discovery efforts and an active
area of research that has been the subject of important developments over the last decade …

Scoring functions are widely applied to the evaluation of protein− ligand binding in structure-
based drug design. We have conducted a comparative assessment of 16 popular scoring …

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 …

Understanding ligand− protein recognition and interaction processes is of primary
importance for structure-based drug design. Traditionally, several approaches combining …

In this article, an enhanced version of GalaxyDock protein–ligand docking program is
introduced. GalaxyDock performs conformational space annealing (CSA) global …

Virtual fragment screening (VFS) is a promising new method that uses computer models to
identify small, fragment-like biologically active molecules as useful starting points for …

With the advances in computational resources, there is an increasing urge among the
computational researchers to make the in silico approaches fast, convenient, reproducible …

In order to obtain structural information about intermolecular interactions between a protein
target and a drug we could either solve the structure by experimental techniques (protein …

Determining protein–small molecule binding affinity is a key component of present-day
rational drug discovery. To circumvent the time, labor, and materials costs associated with …