AutoDock Vina, a new program for molecular docking and virtual screening, is presented.
AutoDock Vina achieves an approximately two orders of magnitude speed‐up compared …

Background Computational approaches have emerged as an instrumental methodology in
modern research. For example, virtual screening by molecular docking is routinely used in …

Structure-based virtual screening relies on scoring the predicted binding modes of
compounds docked into the target. Because the accuracy of this scoring relies on the …

The performance of docking calculations can be improved by tuning parameters for the
system of interest, eg biasing the results towards the formation of relevant protein–ligand …

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

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 …

Background Small-molecule docking is an important tool in studying receptor-ligand
interactions and in identifying potential drug candidates. Previously, we developed a …

Identification of chemical compounds with specific biological activities is an important step in
both chemical biology and drug discovery. When the structure of the intended target is …

AutoDock4 is a widely used program for docking small molecules to macromolecular targets.
It describes ligand–receptor interactions using a physics-inspired scoring function that has …

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 …