Protein-ligand blind docking is a powerful method for exploring the binding sites of receptors
and the corresponding binding poses of ligands. It has seen wide applications in …

As the number of elucidated protein structures is rapidly increasing, the growing data call for
methods to efficiently exploit the structural information for biological and pharmaceutical …

Protein–ligand docking is an important approach for virtual screening and protein function
annotation. Although many docking methods have been developed, most require a high …

Protein–protein docking algorithms aim to predict the structure of a complex given the atomic
structures of the proteins that assemble it. The docking procedure usually consists of two …

Molecular docking is a structure-based and computer-aided drug design approach that
plays a pivotal role in drug discovery and pharmaceutical research. AutoDock is the most …

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

A handful of molecular docking tools have been extended to enable a covalent docking.
However, all of them face the challenge brought by the covalent bond between proteins and …

Protein–ligand docking is an essential method in computer-aided drug design and structural
bioinformatics. It can be used to identify active compounds and reveal molecular …

Drug discovery aims to identify potential therapeutic compounds capable of modulating the
activity of specific biological targets. Molecular docking can efficiently support this process …

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 …