In the field of drug discovery, many methods of molecular modeling have been employed to
study complex biological and chemical systems. Experimental strategies are integrated with …

Protein-ligand docking simulation is central in drug design and development. Therefore, the
development of web servers intended to docking simulations is of pivotal importance …

Molecular docking has been widely employed as a fast and inexpensive technique in past
decades, both in academic and industrial setting. In current situation molecular docking …

Docking of various therapeutically important chemical entities to the specific target sites
offers a meaningful strategy that may have tremendous scope in a drug design process. For …

Exploring protein–ligand interactions is a subject of immense interest, as it provides deeper
insights into molecular recognition, mechanism of interaction and subsequent functions …

Molecular docking is a powerful technique that helps uncover the structural and energetic
bases of the interaction between macromolecules and substrates, endogenous and …

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 …

Background AUTODOCK Vina is an open-source program which is steadfast and authentic
to perform docking simulations. Though, Auto Dock Tools can help perform docking …

Motivation Molecular docking is a computational technique for predicting how a small
molecule might bind a macromolecular target. Among docking programs, AutoDock Vina is …

Protein–ligand docking is an essential step in modern drug discovery process. The
challenge here is to accurately predict and efficiently optimize the position and orientation of …