Background In recent years, since the molecular docking technique can greatly improve the
efficiency and reduce the research cost, it has become a key tool in computer-assisted drug …

Molecular docking is a structure-based computational method that generates the binding
pose and affinity between ligands and targets. There are many powerful docking programs …

Molecular docking, given a ligand molecule and a ligand binding site (called``pocket'') on a
protein, predicting the binding mode of the protein-ligand complex, is a widely used …

Currently, molecular docking is becoming a key tool in drug discovery and molecular
modeling applications. The reliability of molecular docking depends on the accuracy of the …

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 …

Objective The objective of this paper is to highlight the state-of-the-art machine learning (ML)
techniques in computational docking. The use of smart computational methods in the life …

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 has been widely employed as a fast and inexpensive technique in the
past decades, both in academic and industrial settings. Although this discipline has now had …

It is usually the first step to find active compounds from existing chemicals for a drug
discovery and development project. Although many pharmaceutical companies have their …

Molecule docking has been regarded as a routine tool for drug discovery, but its accuracy
highly depends on the reliability of scoring functions (SFs). With the rapid development of …